NPASS Compound

Natural Product: NPC469895

Natural Product ID	NPC469895
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Oseltamivir
IUPAC Name	ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
Synonyms	Oseltamivir; Oseltamivir Carboxylate; Ro-640796
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1229
PubChem CID	65028
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0000013] Amino acids, peptides, and analogues [CHEMONTID:0000347] Amino acids and derivatives [CHEMONTID:0001880] Gamma amino acids and derivatives

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 50 50 0 0 0 0 0 0 0 0999 V2000 -4.5583 1.7991 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 1.0679 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 0.5434 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 -0.3754 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0203 -1.5535 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 0.0976 -0.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 0.5802 0.0317 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7030 0.8976 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 0.9010 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 0.6011 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 0.3125 1.7207 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3450 -0.4749 0.9554 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6173 -1.0459 1.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 -2.2900 2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 -2.9644 3.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -3.1020 1.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 -0.3851 2.8859 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 1.2247 -1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 1.4967 -2.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 1.2520 -1.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 1.5516 -2.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 0.5781 -3.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3683 1.0393 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7695 2.5432 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5079 2.2257 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 0.1735 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 1.7332 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 1.4452 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 0.2063 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -0.6800 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 -1.4807 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 -1.6813 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0396 -2.4723 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 1.4870 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 1.1420 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -0.3320 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 1.4411 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 1.2786 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -1.2045 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 -4.0597 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 -2.6109 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 -2.7815 4.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -2.7308 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 0.1189 3.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -0.4808 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3418 1.4601 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 2.6059 -2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4282 1.0775 -4.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 -0.0012 -3.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -0.1740 -3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 11 17 1 0 9 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 12 7 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 2 27 1 0 3 28 1 0 4 29 1 0 4 30 1 0 5 31 1 0 5 32 1 0 5 33 1 0 7 34 1 1 8 35 1 0 10 36 1 0 10 37 1 0 11 38 1 1 12 39 1 6 15 40 1 0 15 41 1 0 15 42 1 0 16 43 1 0 17 44 1 0 17 45 1 0 21 46 1 0 21 47 1 0 22 48 1 0 22 49 1 0 22 50 1 0 M END

Standard InCHIKey	VSZGPKBBMSAYNT-RRFJBIMHSA-N
Standard InCHI	InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
SMILES	CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1N=C(C)O)N)C(=O)OCC

Calculated Properties

Physi-Chem Properties

Molecular Weight:	312.2	Volume:	325.981 ? Van der Waals volume.
Dense:	0.958	LogP:	1.372 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.33 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.092 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	8.0	Rigid Bonds:	8.0
TPSA:	94.14 ? Topological Polar Surface Area.	H-Bond Acceptor:	6.0
H-Bond Donor:	3.0	Rings:	1.0
Heavy Atoms:	6.0

MedChem Properties

QED Drug-Likeness Score:	0.426	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.251	Fsp³:	0.75
MCE-18:	22.857 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.91	Fluc inhibitor:	0.003 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.013 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.141 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.026	Promiscuous compounds:	0.094

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.43	MDCK Permeability:	-4.851
Pgp-inhibitor:	0.068	Pgp-substrate:	0.734
PAMPA:	0.517 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.013
20% Bioavailability (F20%):	0.253	30% Bioavailability (F30%):	0.523
50% Bioavailability (F50%):	0.404

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.013	MRP1:	0.968
Plasma Protein Binding (PPB):	25.895%	Volume Distribution (VD):	0.14
Fu:	72.452% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.649
OATP1B3 inhibitor:	0.904	BCRP inhibitor:	0.015
BSEP inhibitor:	0.932

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.005
CYP2C19-inhibitor:	0.035	CYP2C19-substrate:	0.004
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.004
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.019
CYP3A4-inhibitor:	0.04	CYP3A4-substrate:	0.805
CYP2B6-substrate:	0.002	CYP2C8-inhibitor:	0.06
HLM stability:	0.491 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

4.565

Half-life (T1/2):

1.247

ADMET: Toxicity

hERG Blockers:	0.004	hERG Blockers (10um):	0.044
Human Hepatotoxicity (H-HT):	0.999	Drug-induced Liver Injury (DILI):	0.977
AMES Toxicity:	0.59	Rat Oral Acute Toxicity:	0.052
Maximum Recommended Daily Dose:	0.003	Skin Sensitization:	1.0
Carcinogencity:	0.818	Eye Corrosion:	0.0
Eye Irritation:	0.085	Respiratory Toxicity:	0.197
Drug-induced Neurotoxicity:	0.052	Ototoxicity:	0.959
Hematotoxicity:	0.198	Drug-induced Nephrotoxicity:	0.827
Genotoxicity:	0.951	RPMI-8226 Immunitoxicity:	0.019
A549 Cytotoxicity:	0.002	Hek293 Cytotoxicity:	0.005
BCF:	0.399 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.028 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.34 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.66 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.1002/elan.200403102]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.1016/j.foodchem.2012.02.124]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[11077184]
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11678654]
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15787451]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[17328234]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flower buds	n.a.	n.a.	PMID[18321056]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21123068]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	flower	n.a.	PMID[21804227]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	flower bud	n.a.	PMID[21942812]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	flower buds	Henan province, China	2005-MAY	PMID[21942812]
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota	Roots	Anhui, China	n.a.	PMID[22694318]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[23265495]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	Flower buds	n.a.	n.a.	PMID[24279769]
NPO40448	Aspergillus ochraceopetaliformis SCSIO 05702	Strain	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26697718]
NPO15768	Lyonia ovalifolia	Species	Ericaceae	Eukaryota	Twigs; Leaves	n.a.	n.a.	PMID[27792321]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28522265]
NPO14359	Pentarhizidium orientale	Species	Onocleaceae	Eukaryota	Rhizomes	n.a.	n.a.	PMID[28984452]
NPO28138	Burkea africana	Species	Fabaceae	Eukaryota	Bark	n.a.	n.a.	PMID[29394063]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29641206]
NPO9925	Rhododendron latoucheae	Species	Ericaceae	Eukaryota	Twigs; Leaves	n.a.	n.a.	PMID[30106288]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9925	Rhododendron latoucheae	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14359	Pentarhizidium orientale	Species	Onocleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28138	Burkea africana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15768	Lyonia ovalifolia	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40448	Aspergillus ochraceopetaliformis SCSIO 05702	Strain	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15768	Lyonia ovalifolia	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15768	Lyonia ovalifolia	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14359	Pentarhizidium orientale	Species	Onocleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15768	Lyonia ovalifolia	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14359	Pentarhizidium orientale	Species	Onocleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28138	Burkea africana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15768	Lyonia ovalifolia	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9925	Rhododendron latoucheae	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	330
Ki	16
pKm	1
Inhibition	15
Activity	62
FC	3
AC50	32
EC50	117
EC90	4
Log10CCID50/g	1
MCC	11
MNTD	1
Ratio Ki	4
Ratio IC50	52
Ratio	6
PFU	6
TIME	9
PFU/ml	1
LTKB_BD DILI severity score	1
HepSE_bilirubinemia	1
HepSE_cholecystitis	1
HepSE_cholelithiasis	1
HepSE_cirrhosis	1
HepSE_hepatic failure	1
HepSE_hepatic necrosis	1
HepSE_hepatomegaly	1
HepSE_jaundice	2
HepSE_liver fatty	1
HepSE_liver function tests abnormal	1
HepSE_Combined Scores	1
MNCC	2
Hepatotoxicity (acute)	1
Ratio EC50	1
Hit score	1
CC20	1
CC50	31
log10EID50/g	2
Ratio CC50/EC50	8
HepSE_liver disease	1
TC50	11
Hepatotoxicity (moderate)	2
Hepatotoxicity (granulomatous hepatitis)	1
Hepatotoxicity (benign tumour)	1
Survival	8
HepSE_elevated liver function tests	1
HepSE_hepatitis	1

Activity Type	# Activity
Individual protein	180
Cell line	62
Organism	395
Unchecked	8
Single protein	2
Others	77
Phenotype	16
Non-molecular	16
Protein complex	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1602	Individual protein	Neuraminidase	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	<	1.0	nM	PMID[23993676]
NPT166	Individual protein	Acyl coenzyme A:cholesterol acyltransferase	Homo sapiens	pKm	=	3.75	n.a.	PMID[19932971]
NPT1602	Individual protein	Neuraminidase	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	=	0.000681	ug.mL-1	PubChem BioAssay data set
NPT1338	Individual protein	Sialidase 2	Homo sapiens	IC50	>	6000000.0	nM	PMID[24775914]
NPT1849	Individual protein	Sialidase 3	Homo sapiens	IC50	>	10000000.0	nM	PMID[24224794]
NPT1602	Individual protein	Neuraminidase	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	=	7.09	nM	PMID[16936720]
NPT1032	Individual protein	Neuraminidase	Influenza A virus (strain A/USSR/90/1977 H1N1)	IC50	=	1.39	nM	PubChem BioAssay data set
NPT1032	Individual protein	Neuraminidase	Influenza A virus (strain A/USSR/90/1977 H1N1)	IC50	=	2.57	nM	PubChem BioAssay data set
NPT1032	Individual protein	Neuraminidase	Influenza A virus (strain A/USSR/90/1977 H1N1)	IC50	=	20500.0	nM	PMID[12502333]
NPT1032	Individual protein	Neuraminidase	Influenza A virus (strain A/USSR/90/1977 H1N1)	IC50	=	88200.0	nM	PMID[19419860]
NPT1602	Individual protein	Neuraminidase	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	=	77.6	nM	PMID[28984452]
NPT1602	Individual protein	Neuraminidase	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	Ki	=	12100.0	nM	PMID[28958846]
NPT1602	Individual protein	Neuraminidase	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	Activity	=	41.9	%	PMID[28958846]
NPT1602	Individual protein	Neuraminidase	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	Activity	=	32.9	%	PMID[28958846]
NPT1602	Individual protein	Neuraminidase	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	Activity	=	22.65	%	PMID[28958846]
NPT344	Individual protein	Sialidase	Clostridium perfringens	IC50	=	61100.0	nM	PMID[29141777]
NPT1602	Individual protein	Neuraminidase	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	=	4071.0	nM	PMID[29107426]
NPT1849	Individual protein	Sialidase 3	Homo sapiens	IC50	>	500000.0	nM	PMID[29903413]
NPT1338	Individual protein	Sialidase 2	Homo sapiens	IC50	>	500000.0	nM	PMID[29903413]
NPT1602	Individual protein	Neuraminidase	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	=	50.0	nM	PMID[31324565]
NPT1602	Individual protein	Neuraminidase	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	=	2600.0	nM	PMID[31324565]
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	FC	=	1.0	n.a.	PMID[27397500]
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	FC	=	1.0	n.a.	PMID[27397500]
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	FC	=	1.0	n.a.	PMID[27397500]
NPT1032	Individual protein	Neuraminidase	Influenza A virus (strain A/USSR/90/1977 H1N1)	Activity	<	3.5	%	PMID[36055001]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2761	Individual protein	Phosphodiesterase 4A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1338	Individual protein	Sialidase 2	Homo sapiens	IC50	>	500000.0	nM	PMID[35170942]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1478	Individual protein	Vascular endothelial growth factor receptor 2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1849	Individual protein	Sialidase 3	Homo sapiens	IC50	>	500000.0	nM	PMID[35170942]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT6165	Individual protein	Sialidase 4	Homo sapiens	IC50	>	10000000.0	nM	PMID[23387796]
NPT6448	Individual protein	Neuraminidase	Influenza A virus	IC50	=	4.9	nM	PMID[19708637]
NPT6448	Individual protein	Neuraminidase	Influenza A virus	Ki	=	4.9	nM	PMID[20579892]
NPT6448	Individual protein	Neuraminidase	Influenza A virus	IC50	=	3.7	nM	Open TG-GATES in vivo data: Organ Weight
NPT6165	Individual protein	Sialidase 4	Homo sapiens	IC50	>	500000.0	nM	PMID[29903413]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT6165	Individual protein	Sialidase 4	Homo sapiens	IC50	>	500000.0	nM	PMID[35170942]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	AC50	>	300000.0	nM	PMID[37468498]
NPT6447	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.3	nM	PMID[9322359]
NPT6447	Individual protein	Neuraminidase	Influenza A virus	Ki	=	0.1	nM	PMID[17067157]
NPT6447	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.2	nM	PubChem BioAssay data set
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	12.43	%	DOI[10.6019/CHEMBL4495564]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	11.4	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-7.83	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-14.7	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5783	Individual protein	Neuraminidase	Influenza B virus (strain B/Lee/1940)	IC50	=	5.0	nM	PMID[23993676]
NPT5783	Individual protein	Neuraminidase	Influenza B virus (strain B/Lee/1940)	Ki	=	1.1	nM	PMID[22705001]
NPT6336	Individual protein	Neuraminidase	Influenza A virus (A/Aichi/2/1968(H3N2))	IC50	=	1.55	nM	PMID[20185316]
NPT6446	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.1	nM	PMID[17067157]
NPT6446	Individual protein	Neuraminidase	Influenza A virus	Ki	=	1.1	nM	Open TG-GATES in vivo data: Biochemistry
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1060.0	nM	PubChem BioAssay data set
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	3235.94	nM	PMID[19284751]
NPT493	Individual protein	Neuraminidase	Influenza A virus	Ki	=	0.1	nM	PMID[19651906]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	800018.44	nM	PMID[23734701]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.19	nM	PubChem BioAssay data set
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.16	nM	PubChem BioAssay data set
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.2	nM	PMID[26034885]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.06	nM	PubChem BioAssay data set
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.59	nM	PMID[16933872]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	10340.0	nM	PMID[10924160]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	12290.0	nM	PubChem BioAssay data set
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	51540.0	nM	DOI[10.6019/CHEMBL1201861]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	95220.0	nM	DOI[10.6019/CHEMBL1201861]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.03974	ug.mL-1	PMID[20308368]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.00494	ug.mL-1	PMID[24900628]
NPT6164	Individual protein	Sialidase 1	Homo sapiens	IC50	>	10000000.0	nM	PMID[24775914]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	4.95	nM	PMID[19734910]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	2.39	nM	PubChem BioAssay data set
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.54	nM	PubChem BioAssay data set
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.58	nM	PMID[20945914]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.34	nM	PubChem BioAssay data set
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.08	nM	PMID[11975486]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.658	nM	PMID[23270663]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.12	nM	PMID[23270663]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.26	nM	PMID[23270663]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.86	nM	PMID[19856923]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.785	nM	PMID[19700225]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.925	nM	PMID[21924611]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.6	nM	PMID[23270663]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.71	nM	PMID[23270663]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.99	nM	PMID[20553004]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.9	nM	PMID[23189988]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.56	nM	PMID[24582402]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.33	nM	PMID[24582402]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	3.44	nM	PMID[15730251]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.706	nM	PMID[24582402]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.09	nM	PMID[12828461]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.981	nM	PMID[16248836]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.711	nM	PMID[11575942]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.885	nM	PMID[15043409]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	2.17	nM	PMID[11454459]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	2.94	nM	PMID[18955520]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	3.65	nM	PMID[24195447]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.43	nM	PMID[12729671]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	2.81	nM	PMID[25530833]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	2.56	nM	PMID[11000047]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	2.12	nM	PMID[11000047]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.7	nM	PMID[15043424]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	2.28	nM	DrugMatrix in vitro pharmacology data
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	755.0	nM	DrugMatrix in vitro pharmacology data
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.25	nM	PMID[8289060]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	10400.0	nM	PubChem BioAssay data set
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.78	nM	PMID[18163588]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	140.0	nM	PMID[16252909]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.18	nM	PubChem BioAssay data set
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	37.2	nM	PMID[17296744]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	5.13	ug.mL-1	PMID[19159272]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.02109	ug.mL-1	PMID[21741130]
NPT6390	Individual protein	Neuraminidase	Influenza A virus	IC50	=	10.8	nM	DOI[10.6019/CHEMBL1201861]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.5	nM	PubChem BioAssay data set
NPT6390	Individual protein	Neuraminidase	Influenza A virus	Ki	=	7.9	nM	PMID[20579892]
NPT493	Individual protein	Neuraminidase	Influenza A virus	Ki	=	0.9	nM	PMID[17844994]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	136.9	nM	Open TG-GATES in vivo data: Organ Weight
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.2	nM	Open TG-GATES in vivo data: Organ Weight
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	IC50	=	1300000.0	nM	PMID[19006372]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	20.0	nM	PMID[17536859]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	1.0	nM	PMID[17724156]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	24.9	nM	PMID[18955520]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	10.0	nM	PMID[14510595]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	16.0	nM	PMID[19734910]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	2.8	nM	PMID[18077425]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	8.0	nM	PMID[19349512]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	50.0	nM	PMID[12088425]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	80.0	nM	PMID[22276679]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.5	nM	PubChem BioAssay data set
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.3	nM	PMID[7964782]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	0.87	nM	Open TG-GATES in vivo data: Biochemistry
NPT493	Individual protein	Neuraminidase	Influenza A virus	Inhibition	=	99.0	%	PMID[18500841]
NPT493	Individual protein	Neuraminidase	Influenza A virus	Inhibition	=	97.0	%	PMID[15974580]
NPT493	Individual protein	Neuraminidase	Influenza A virus	Inhibition	=	84.0	%	Open TG-GATES in vivo data: Biochemistry
NPT493	Individual protein	Neuraminidase	Influenza A virus	Inhibition	=	51.0	%	PMID[2157014]
NPT493	Individual protein	Neuraminidase	Influenza A virus	Inhibition	=	17.0	%	PMID[15240100]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	150.0	nM	PMID[22182577]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	4190.0	nM	PMID[23318903]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	210.0	nM	PMID[22364746]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	79940.0	nM	PMID[15730238]
NPT493	Individual protein	Neuraminidase	Influenza A virus	Inhibition	=	100.0	%	DrugMatrix in vivo data: Pathology
NPT6164	Individual protein	Sialidase 1	Homo sapiens	IC50	>	500000.0	nM	PMID[29903413]
NPT670	Individual protein	Thrombin	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT6164	Individual protein	Sialidase 1	Homo sapiens	IC50	>	500000.0	nM	PMID[35170942]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT616	Cell line	MDCK	Canis lupus familiaris	MCC	>	100000.0	nM	PMID[29880251]
NPT189	Cell line	Vero	Chlorocebus aethiops	MNTD	=	1.6	ug ml-1	PMID[20591538]
NPT616	Cell line	MDCK	Canis lupus familiaris	EC50	=	2240.0	nM	PMID[20065051]
NPT616	Cell line	MDCK	Canis lupus familiaris	Activity	=	7.0	%	PMID[19949061]
NPT616	Cell line	MDCK	Canis lupus familiaris	Activity	>	100.0	ug ml-1	PMID[22512909]
NPT616	Cell line	MDCK	Canis lupus familiaris	MCC	>	100.0	ug.mL-1	PMID[20971531]
NPT857	Cell line	LLC-PK1	Sus scrofa	Ratio	=	0.77	n.a.	PMID[11325241]
NPT857	Cell line	LLC-PK1	Sus scrofa	Ratio	=	9.23	n.a.	DOI[10.1016/0960-894X(96)00083-2]
NPT189	Cell line	Vero	Chlorocebus aethiops	MNCC	=	1.6	ug ml-1	DOI[10.1007/s00044-010-9338-x]
NPT616	Cell line	MDCK	Canis lupus familiaris	Activity	=	98.5	%	DOI[10.1039/C6MD00292G]
NPT616	Cell line	MDCK	Canis lupus familiaris	MNCC	>	243.7	uM	PMID[33540229]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC20	=	320.51	uM	PMID[34425312]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	>	3521000.0	nM	PMID[12502321]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	>	100000.0	nM	PMID[22194678]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	>	300000.0	nM	DOI[10.1007/s00044-011-9638-9]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	>	100.0	ug.mL-1	PMID[18955526]
NPT616	Cell line	MDCK	Canis lupus familiaris	TC50	=	3070.2	uM	PMID[19035792]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	>	35170.0	nM	PMID[17190444]
NPT616	Cell line	MDCK	Canis lupus familiaris	TC50	=	1260.0	ug ml-1	PMID[11551759]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	>	80000.0	nM	PMID[26327273]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	>	200000.0	nM	DrugMatrix in vivo data: Hematology
NPT616	Cell line	MDCK	Canis lupus familiaris	TC50	=	3070.18	uM	PMID[15497945]
NPT616	Cell line	MDCK	Canis lupus familiaris	TC50	=	3120.0	uM	PMID[20624681]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	=	321000.0	nM	DrugMatrix in vivo data: Pathology
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	>	250000.0	nM	PMID[23488669]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	>	500000.0	nM	DOI[10.1039/C6MD00292G]
NPT616	Cell line	MDCK	Canis lupus familiaris	TC50	=	1260.0	umol/L	PMID[11551759]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	>	1000.0	nM	PMID[28385598]
NPT616	Cell line	MDCK	Canis lupus familiaris	TC50	=	1260.0	uM	PMID[11551759]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	=	160300.0	nM	PMID[30108810]
NPT81	Cell line	A549	Homo sapiens	CC50	>	200000.0	nM	PMID[31371135]
NPT616	Cell line	MDCK	Canis lupus familiaris	TC50	=	1408.3	uM	PMID[31439378]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	>	640000.0	nM	PMID[32378892]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	=	300.0	ug.mL-1	PMID[27720324]
NPT616	Cell line	MDCK	Canis lupus familiaris	TC50	>	243.7	uM	PMID[33540229]
NPT616	Cell line	MDCK	Canis lupus familiaris	TC50	=	3073.0	uM	PMID[32698113]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	=	7865400.0	nM	PMID[34425312]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	>	800000.0	nM	PMID[34411893]
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	>	200000.0	nM	PMID[34126455]
NPT5958	Organism	H2N2 subtype	H2N2 subtype	IC50	=	1450.0	nM	DOI[10.6019/CHEMBL1201861]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	0.1622	n.a.	DOI[10.1101/2020.04.21.054387]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.57	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.05	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT28438	Unchecked	Unchecked	n.a.	Activity	<	3.5	%	PMID[36055001]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	60.0	nM	PMID[34411893]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	990.0	nM	PMID[33160760]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	EC50	>	100000.0	nM	PMID[32771797]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[34411893]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	2.5	nM	PMID[36252951]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	98.0	nM	DOI[10.1039/C2MD20300F]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	>	10000.0	nM	PMID[25019388]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	160.0	nM	PMID[25019388]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	4000.0	nM	PMID[25752526]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	2300.0	nM	PMID[25752526]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	46500.0	nM	PMID[25681711]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	15000.0	nM	PMID[25681711]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	2700.0	nM	PMID[26110443]
NPT29392	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	0.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	0.0	%	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[15646539]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	CC50	>	214500.0	nM	PMID[30292897]
NPT22224	Cell line	Vero C1008	Chlorocebus sabaeus	CC50	>	100000.0	nM	PMID[32771797]
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	EC50	=	12000.0	nM	PMID[19281225]
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	EC50	=	11600.0	nM	PMID[19281225]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	400000.0	nM	PMID[19064900]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	2600.0	nM	PMID[16913700]
NPT4249	Organism	Influenza B virus	Influenza B virus	IC50	=	2100.0	nM	DOI[10.6019/CHEMBL1201861]
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	IC50	=	260.0	nM	PMID[19112024]
NPT3726	Organism	Influenza A virus (H5N1)	Influenza A virus (H5N1)	IC50	=	34000.0	nM	DOI[10.6019/CHEMBL1201861]
NPT1757	Organism	unidentified influenza virus	unidentified influenza virus	IC50	=	45000.0	nM	DOI[10.6019/CHEMBL1201861]
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	=	194.1	nM	DOI[10.6019/CHEMBL1201861]
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	EC50	=	2000.0	nM	PMID[17844994]
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	EC50	=	8600.0	nM	Open TG-GATES in vivo data: Biochemistry
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	EC50	=	8300.0	nM	PMID[10217714]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	23000.0	nM	PMID[7528786]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	27000.0	nM	PMID[7528786]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	1.5	ug.mL-1	PMID[19721073]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	2.0	ug.mL-1	PMID[25397992]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	>	100.0	ug.mL-1	PMID[20361799]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	23500.0	nM	PMID[16124780]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	77600.0	nM	PMID[16680159]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	45000.0	nM	PMID[25245917]
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	EC50	=	21000.0	nM	DrugMatrix in vitro pharmacology data
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	21800.0	nM	PubChem BioAssay data set
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	EC50	=	5700.0	nM	PMID[23957453]
NPT6592	Organism	Influenza B virus (B/Lee/40)	Influenza B virus (B/Lee/40)	EC50	=	820.0	nM	PMID[25456387]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	50.0	nM	PMID[11495582]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	1100.0	nM	PubChem BioAssay data set
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	6500.0	nM	PMID[16413779]
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	IC50	=	1300.0	nM	PMID[23675651]
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	EC50	>	10000.0	nM	PMID[6620299]
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	Inhibition	=	30.0	%	PubChem BioAssay data set
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	EC50	>	80000.0	nM	DOI[10.1016/S0960-894X(00)80225-5]
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	EC50	>	80000.0	nM	DrugMatrix in vitro pharmacology data
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	EC50	=	2900.0	nM	PMID[24813880]
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	EC50	>	20000.0	nM	PMID[24767839]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	>	83240.0	nM	PubChem BioAssay data set
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	IC50	=	18.5	nM	PMID[12542349]
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	EC50	=	15.0	nM	PMID[17253840]
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	IC50	=	1.7	ug.mL-1	PMID[28196702]
NPT4249	Organism	Influenza B virus	Influenza B virus	IC50	=	115.0	ug.mL-1	PMID[28196702]
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	EC50	>	100000.0	nM	PMID[29880251]
NPT4249	Organism	Influenza B virus	Influenza B virus	EC50	=	2900.0	nM	PMID[29880251]
NPT6592	Organism	Influenza B virus (B/Lee/40)	Influenza B virus (B/Lee/40)	IC50	=	41.87	ug.mL-1	PMID[28958846]
NPT4249	Organism	Influenza B virus	Influenza B virus	IC50	=	33.17	ug.mL-1	PMID[28958846]
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	IC50	=	3.0	nM	PMID[29394063]
NPT4249	Organism	Influenza B virus	Influenza B virus	IC50	>	488300.0	nM	PMID[31439378]
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	IC50	=	11300.0	nM	PMID[31439378]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	140.0	nM	PMID[19654408]
NPT742	Organism	Influenza A virus	Influenza A virus	EC90	=	0.92	uM	PMID[19654408]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	280.0	nM	PMID[19654408]
NPT742	Organism	Influenza A virus	Influenza A virus	EC90	=	0.67	uM	PMID[25871261]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	32.0	nM	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	EC90	=	0.07	uM	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	1.4	nM	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	EC90	=	0.007	uM	PMID[25760525]
NPT742	Organism	Influenza A virus	Influenza A virus	Log10CCID50/g	=	6.1	n.a.	PMID[17194832]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	8.8	%	DrugMatrix in vitro pharmacology data
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	20.4	%	DrugMatrix in vitro pharmacology data
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	22.1	%	PMID[8021914]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	13.4	%	PMID[8021914]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	5.7	%	PMID[8021914]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	6.0	%	PMID[19583252]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	5.0	%	PMID[8021914]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	3.4	%	PMID[8021914]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	17.9	%	PMID[20591538]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	>	21.0	day	PMID[19805565]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	21.0	day	PMID[19805565]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	7.3	day	PMID[19805565]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	800000.0	nM	PMID[12502327]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	900000.0	nM	PMID[20231390]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	2500.0	nM	DOI[10.6019/CHEMBL1201861]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	800.0	nM	Open TG-GATES in vivo data: Biochemistry
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	1100.0	nM	PMID[19433362]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	6250.0	nM	PMID[10395485]
NPT2	Others	Unspecified	n.a.	IC50	=	1590.0	nM	PMID[18591275]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	12000.0	nM	PMID[20951582]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	11000.0	nM	PMID[7528786]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	32000.0	nM	PMID[7528786]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	38000.0	nM	PMID[7528786]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	9.1	n.a.	PMID[21493075]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	8.9	n.a.	PMID[21493075]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	4.9	n.a.	PMID[1379639]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	8.5	n.a.	PMID[18276144]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	4.6	n.a.	PMID[26135471]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	6.8	n.a.	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.4	n.a.	PMID[22037378]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	0.9	n.a.	PMID[21963305]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.8	n.a.	PMID[22194678]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	4.2	n.a.	Open TG-GATES in vivo data: Biochemistry
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.0	n.a.	PMID[24168147]
NPT2	Others	Unspecified	n.a.	Ki	=	60.7	nM	PMID[24168147]
NPT2	Others	Unspecified	n.a.	Ki	=	6.7	nM	PMID[18809939]
NPT2	Others	Unspecified	n.a.	Ki	=	53.4	nM	PMID[11087584]
NPT2	Others	Unspecified	n.a.	Ki	=	6.0	nM	PMID[15588081]
NPT2	Others	Unspecified	n.a.	Ki	=	82.0	nM	PMID[19349512]
NPT2	Others	Unspecified	n.a.	Ki	=	16.6	nM	PMID[19258268]
NPT2	Others	Unspecified	n.a.	Ki	=	84.0	nM	PMID[19349512]
NPT2	Others	Unspecified	n.a.	Ki	=	9.9	nM	PMID[18955526]
NPT2	Others	Unspecified	n.a.	IC50	=	144.2	nM	PMID[18955526]
NPT2	Others	Unspecified	n.a.	IC50	=	659.7	nM	PMID[18955526]
NPT2	Others	Unspecified	n.a.	IC50	=	104.4	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified	n.a.	IC50	=	708.0	nM	PMID[21916509]
NPT2	Others	Unspecified	n.a.	IC50	=	65.0	nM	PMID[21916509]
NPT2	Others	Unspecified	n.a.	IC50	=	182.5	nM	PMID[25402632]
NPT2	Others	Unspecified	n.a.	IC50	=	45.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	188.4	nM	PMID[24852121]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	9.18	nM	PMID[22705001]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	8.06	nM	DOI[10.6019/CHEMBL1201861]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	5.49	nM	PMID[22583079]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	33.25	nM	PMID[22583079]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.16	nM	DOI[10.6019/CHEMBL1201861]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	154.0	nM	PMID[22934671]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	245.5	nM	PMID[22705001]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	430.59	nM	PMID[23411074]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.44	nM	PMID[20144494]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	0.1	ug.mL-1	PMID[19721073]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	0.2	ug.mL-1	PMID[19721073]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	3.8	ug.mL-1	PMID[24012378]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	4.0	ug.mL-1	PMID[24012378]
NPT2	Others	Unspecified	n.a.	IC50	=	13.6	nM	PMID[24273638]
NPT2	Others	Unspecified	n.a.	IC50	=	15.1	nM	PMID[24273638]
NPT2	Others	Unspecified	n.a.	IC50	=	8.72	nM	PMID[15497933]
NPT2	Others	Unspecified	n.a.	IC50	=	7.25	nM	PMID[23301897]
NPT2	Others	Unspecified	n.a.	IC50	=	9.55	nM	PMID[25871261]
NPT2	Others	Unspecified	n.a.	IC50	=	9.26	nM	PMID[22951040]
NPT2	Others	Unspecified	n.a.	IC50	=	3.09	nM	PMID[19738026]
NPT2	Others	Unspecified	n.a.	IC50	=	10.1	nM	PMID[22858297]
NPT2	Others	Unspecified	n.a.	IC50	=	12.4	nM	PMID[22858297]
NPT2	Others	Unspecified	n.a.	IC50	=	13.7	nM	PMID[23301897]
NPT2	Others	Unspecified	n.a.	IC50	=	15.6	nM	PMID[20585134]
NPT2	Others	Unspecified	n.a.	IC50	=	12.0	nM	PMID[15332840]
NPT2	Others	Unspecified	n.a.	IC50	=	9.16	nM	PMID[22858297]
NPT2	Others	Unspecified	n.a.	IC50	=	8.34	nM	PMID[17363259]
NPT2	Others	Unspecified	n.a.	IC50	=	8.84	nM	PMID[25951057]
NPT2	Others	Unspecified	n.a.	IC50	=	8.26	nM	PMID[17363259]
NPT2	Others	Unspecified	n.a.	IC50	=	9.21	nM	PMID[17363259]
NPT2	Others	Unspecified	n.a.	IC50	=	10.6	nM	PMID[25951057]
NPT2	Others	Unspecified	n.a.	IC50	=	9.62	nM	PMID[25951057]
NPT2	Others	Unspecified	n.a.	IC50	=	8.35	nM	PMID[17363259]
NPT2	Others	Unspecified	n.a.	IC50	=	9.44	nM	PMID[17363259]
NPT2	Others	Unspecified	n.a.	IC50	=	40.5	nM	PMID[17296744]
NPT2	Others	Unspecified	n.a.	IC50	=	68.8	nM	PMID[18808182]
NPT2	Others	Unspecified	n.a.	Ratio	=	330.0	n.a.	PMID[19651906]
NPT2	Others	Unspecified	n.a.	Ratio	=	8400.0	n.a.	PMID[19651906]
NPT2	Others	Unspecified	n.a.	Ratio	=	79.0	n.a.	PMID[19651906]
NPT2	Others	Unspecified	n.a.	Ratio	=	32.0	n.a.	PMID[19651906]
NPT742	Organism	Influenza A virus	Influenza A virus	PFU	=	13000.0	n.a.	PMID[19015327]
NPT742	Organism	Influenza A virus	Influenza A virus	PFU	=	230000.0	n.a.	PMID[19015327]
NPT742	Organism	Influenza A virus	Influenza A virus	PFU	=	190000.0	n.a.	PMID[19015327]
NPT742	Organism	Influenza A virus	Influenza A virus	PFU	=	5200.0	n.a.	PMID[19015327]
NPT742	Organism	Influenza A virus	Influenza A virus	PFU	=	52000.0	n.a.	PMID[19015327]
NPT742	Organism	Influenza A virus	Influenza A virus	PFU	=	39000.0	n.a.	PMID[19015327]
NPT742	Organism	Influenza A virus	Influenza A virus	TIME	=	120.0	hr	PMID[19015327]
NPT742	Organism	Influenza A virus	Influenza A virus	TIME	=	122.4	hr	PMID[19015327]
NPT742	Organism	Influenza A virus	Influenza A virus	TIME	=	124.8	hr	PMID[19015327]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	75.0	%	PMID[20970332]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	100.0	%	PMID[20970332]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	21.5	%	PMID[25891102]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	20.1	%	PMID[26026364]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	23.7	%	PMID[21067922]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	0.0	%	DrugMatrix in vivo data: Pathology
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	1.2	%	DrugMatrix in vitro pharmacology data
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	3.9	%	DrugMatrix in vitro pharmacology data
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	11.0	%	DrugMatrix in vivo data: Pathology
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	2.3	%	Open TG-GATES in vivo data: Biochemistry
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	12.0	ug.mL-1	Open TG-GATES in vivo data: Hematology
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	28.0	ug.mL-1	DrugMatrix in vitro pharmacology data
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	9.0	ug.mL-1	DrugMatrix in vitro pharmacology data
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	6.9	ug.mL-1	DrugMatrix in vitro pharmacology data
NPT742	Organism	Influenza A virus	Influenza A virus	TIME	=	240.0	hr	PMID[19349520]
NPT742	Organism	Influenza A virus	Influenza A virus	TIME	=	192.0	hr	PMID[19349520]
NPT742	Organism	Influenza A virus	Influenza A virus	TIME	>	504.0	hr	PMID[19349520]
NPT742	Organism	Influenza A virus	Influenza A virus	TIME	=	232.8	hr	PMID[19349520]
NPT742	Organism	Influenza A virus	Influenza A virus	TIME	=	324.0	hr	PMID[19349520]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	-10.7	%	DOI[10.1016/S0960-894X(01)80935-5]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	-24.4	%	DOI[10.1016/S0960-894X(01)80927-6]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	-22.0	%	PMID[20805391]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	-7.0	%	PMID[17685651]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	-0.2	%	PMID[23659371]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	-17.6	%	Open TG-GATES in vivo data: Biochemistry
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	-11.2	%	DrugMatrix in vitro pharmacology data
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	-18.2	%	DrugMatrix in vitro pharmacology data
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	-20.3	%	PMID[21861991]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	-2.1	%	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	-10.6	%	DrugMatrix in vitro pharmacology data
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	-7.6	%	PMID[22677320]
NPT742	Organism	Influenza A virus	Influenza A virus	PFU/ml	=	49.85	n.a.	PMID[19364864]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	0.000726	ug.mL-1	Open TG-GATES in vivo data: Biochemistry
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	0.624	U	PMID[18024584]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	0.01023	ug.mL-1	PMID[25456076]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1.5	nM	PMID[22037378]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.3	nM	PMID[19654408]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.2	nM	PMID[19654408]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	25.3	nM	PMID[17118653]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	145.2	nM	PMID[8350093]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	177000.0	nM	PMID[8158155]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	180300.0	nM	PMID[17118653]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	152800.0	nM	PMID[17118653]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.4	nM	PMID[9514009]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	18200.0	nM	PMID[9514009]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	89200.0	nM	PMID[9514009]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	191600.0	nM	PMID[6195312]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1390000.0	nM	PMID[23354071]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	2100.0	nM	PMID[12662097]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	2300.0	nM	PMID[20429578]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	3000.0	nM	PMID[19654408]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	300.0	nM	PMID[19654408]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	900.0	nM	PMID[19654408]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	6200.0	nM	PMID[25791675]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	5700.0	nM	PMID[8277314]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	36.0	n.a.	PMID[25791675]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	911.0	n.a.	PMID[25791675]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	8024.0	n.a.	PMID[25791675]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	7.0	n.a.	PMID[25791675]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	1925.0	n.a.	PMID[25791675]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	4.0	n.a.	PMID[18771242]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	2502.0	n.a.	PMID[24926807]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	32.0	n.a.	PMID[25791675]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	3.0	n.a.	PMID[16038546]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	8.0	n.a.	PMID[23394284]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	761.0	n.a.	PMID[1512602]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	1943.0	n.a.	PMID[11277749]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	971.0	n.a.	PMID[1512602]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	27.8	nM	PMID[21916509]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	695.6	nM	PMID[16038546]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	6126.0	nM	PMID[17850106]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	5.3	nM	PMID[20045651]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1469.7	nM	DOI[10.1039/C2MD20272G]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	3.1	nM	PMID[10479316]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	498.9	nM	DOI[10.1039/C1MD00272D]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	6.4	nM	PMID[18640837]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.7	nM	PMID[10425143]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	11.9	nM	PMID[26035018]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1178.3	nM	PMID[25442304]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	3009.1	nM	PMID[23320609]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	4.5	nM	PMID[19349512]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1502.8	nM	PMID[10757708]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.8	nM	PMID[19349512]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.25	nM	PMID[1431945]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.54	nM	PMID[20430633]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.34	nM	PMID[23675610]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.49	nM	PMID[20411974]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	94.4	nM	PMID[20430633]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	99.57	nM	PMID[20430633]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	93.92	nM	PMID[20430633]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	95.43	nM	PMID[9461668]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	78.12	nM	PMID[9461668]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	75.29	nM	PMID[9461668]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.85	nM	DOI[10.6019/CHEMBL1201861]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1.08	nM	PMID[9784165]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1.84	nM	PMID[20166736]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1.59	nM	PMID[24673739]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	2.27	nM	DOI[10.6019/CHEMBL1201861]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	2050.03	nM	PMID[24673739]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	2207.72	nM	PMID[18591276]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1048.21	nM	PMID[15974612]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1462.51	nM	PMID[19919060]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	976.71	nM	PMID[21419633]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1097.43	nM	PMID[22677320]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	2.4	nM	PMID[19919060]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	7.03	nM	PMID[19101157]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	3.79	nM	PMID[16532013]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	3.41	nM	PMID[15974612]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	3.64	nM	PMID[11170656]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	966.27	nM	PMID[19919060]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	770.66	nM	PMID[18841956]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1333.82	nM	PMID[19007286]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	816.52	nM	PMID[17189664]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1204.9	nM	PMID[18502124]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	945.39	nM	PMID[18819813]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	1.0	n.a.	PMID[25211032]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	378.0	n.a.	PMID[18819813]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	398.0	n.a.	PMID[18819813]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	276.0	n.a.	PMID[24471526]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	281.0	n.a.	PMID[24471526]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	230.0	n.a.	PMID[24471526]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	221.0	n.a.	PMID[24471526]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	2412.0	n.a.	PMID[25211032]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	2597.0	n.a.	PMID[25211032]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	659.0	n.a.	PMID[25211032]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	920.0	n.a.	PMID[18954075]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	614.0	n.a.	PMID[18616265]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	690.0	n.a.	PMID[20038099]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	403.0	n.a.	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	321.0	n.a.	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	391.0	n.a.	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	239.0	n.a.	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	353.0	n.a.	PMID[18088097]
NPT742	Organism	Influenza A virus	Influenza A virus	Ratio IC50	=	277.0	n.a.	PMID[18088097]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	90000.0	nM	DOI[10.1007/s00044-012-0184-x]
NPT20596	Phenotype	Hepatotoxicity	n.a.	LTKB_BD DILI severity score	=	3.0	n.a.	PMID[21624500]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_bilirubinemia	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cholecystitis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cholelithiasis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cirrhosis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatic failure	=	1.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatic necrosis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatomegaly	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_jaundice	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver fatty	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver function tests abnormal	=	1.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_Combined Scores	=	3.0	n.a.	PMID[22194678]
NPT2	Others	Unspecified	n.a.	IC50	=	140.0	nM	PMID[22440015]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	9700.0	nM	PMID[18519712]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	5600.0	nM	PMID[24697496]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	9000.0	nM	PMID[20361799]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	4000.0	nM	DOI[10.6019/CHEMBL1201861]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	2000.0	nM	PMID[18247569]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	>	2436600.0	nM	PMID[16420055]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1230.0	nM	DOI[10.6019/CHEMBL1201861]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	110.0	nM	PMID[20025236]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	3000.0	nM	PMID[20124004]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	16000.0	nM	PMID[20160052]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	1500.0	nM	PMID[20359898]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	29000.0	nM	PMID[12383020]
NPT336	Organism	Human parainfluenza virus 3	Human parainfluenza virus 3	Activity	<	0.012	ug ml-1	PMID[11716514]
NPT336	Organism	Human parainfluenza virus 3	Human parainfluenza virus 3	Activity	=	1.6	ug ml-1	DrugMatrix in vivo data: Pathology
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	39100.0	nM	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	<	10.0	nM	PMID[21920741]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	50.0	nM	PMID[20403700]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	500.0	nM	DOI[10.6019/CHEMBL1201861]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	3060.0	nM	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	18990.0	nM	PMID[17850057]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	20.0	nM	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	90.0	nM	PMID[15787442]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	5400.0	nM	PMID[16413779]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	1900.0	nM	PMID[20092289]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	240.0	nM	PMID[19110424]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1.0	nM	DrugMatrix in vivo data: Biochemistry
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1.0	ug.mL-1	DrugMatrix in vivo data: Biochemistry
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	>	500.0	ug.mL-1	PMID[16040241]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	2.81	ug.mL-1	PMID[19091557]
NPT2	Others	Unspecified	n.a.	IC50	=	110000.0	nM	PMID[18771320]
NPT2	Others	Unspecified	n.a.	IC50	=	125000.0	nM	PMID[12747798]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	4.0	nM	PMID[25305333]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	30.0	nM	PMID[25305333]
NPT2	Others	Unspecified	n.a.	IC50	=	45.39	nM	PMID[17994701]
NPT2	Others	Unspecified	n.a.	Ratio EC50	>	200.0	n.a.	DrugMatrix in vitro pharmacology data
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	>	200000.0	nM	PMID[15620246]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	>	20510.0	nM	PMID[15620246]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1070.0	nM	PMID[16933872]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	25.0	nM	PMID[16137881]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	15.0	nM	PMID[16137881]
NPT2	Others	Unspecified	n.a.	IC50	=	16000.0	nM	PMID[22364746]
NPT2	Others	Unspecified	n.a.	IC50	=	85000.0	nM	PMID[22364746]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	27.0	n.a.	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	380.0	n.a.	PMID[24224794]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	5.3	n.a.	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	30.0	nM	PMID[19691312]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	10000.0	nM	PMID[10650079]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	820.0	nM	DrugMatrix in vitro pharmacology data
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	9750.0	nM	PMID[18955514]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	>	200000.0	nM	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	16.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	46500.0	nM	PMID[19708637]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1700.0	nM	PMID[27792321]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	3.9	ug.mL-1	PMID[28196702]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	200.0	nM	PMID[29880251]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	400.0	nM	PMID[29799746]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	2300.0	nM	PMID[29799746]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	2670.0	nM	PMID[29799746]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	>	10000.0	nM	PMID[25019388]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	12.14	ug.mL-1	PMID[28958846]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	579.0	nM	PMID[29141777]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	1630.0	nM	PMID[30106288]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.51	nM	PMID[30192544]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	21700.0	nM	PMID[30192544]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	10.0	nM	PMID[21920741]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	64.0	nM	PMID[29394063]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	1.0	nM	PMID[29541360]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	2.0	nM	PMID[29541360]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	4180.0	nM	PMID[31371135]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	4610.0	nM	PMID[31371135]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	4250.0	nM	PMID[31371135]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	15600.0	nM	PMID[31439378]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	16500.0	nM	PMID[30554131]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	31.0	nM	PMID[31647875]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	=	38.0	%	PMID[31647875]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	2140.0	nM	PMID[32378892]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	46100.0	nM	PMID[32520560]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	0.3	ug.mL-1	PMID[27720324]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	>	243700.0	nM	PMID[33540229]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	179560.0	nM	PMID[34126455]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	>	10000.0	nM	PMID[36260129]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	n.a.	n.a.	n.a.	PMID[36260129]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	n.a.	n.a.	n.a.	PMID[36260129]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	n.a.	n.a.	n.a.	PMID[28197322]
NPT29348	Organism	H5N1 subtype	H5N1 subtype	EC50	=	5970.0	nM	PMID[34411893]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	46700.0	nM	PMID[32937282]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	40.0	nM	PMID[36773549]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	3380.0	nM	PMID[32698113]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	22.0	nM	PMID[36260129]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	18.5	nM	PMID[32937282]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	3440.0	nM	PMID[34126455]
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	80100.0	nM	PMID[34425312]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	16.9	nM	PMID[32937282]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	34.0	nM	PMID[32937282]
NPT742	Organism	Influenza A virus	Influenza A virus	log10EID50/g	<	0.75	n.a.	PMID[17296744]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	36.14	n.a.	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	48.0	n.a.	PMID[16279786]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver disease	=	0.0	n.a.	PMID[22194678]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	10.0	n.a.	PMID[18232640]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	326.0	n.a.	PMID[11277757]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	11.0	n.a.	PMID[22584254]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	1.9	n.a.	PMID[10924160]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	=	10700.0	n.a.	PMID[19691312]
NPT2	Others	Unspecified	n.a.	Ratio CC50/EC50	>	16000.0	n.a.	PMID[24128077]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	270.0	mg	DrugMatrix in vitro pharmacology data
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	76.9	%	PMID[17348706]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.6	g	DrugMatrix in vitro pharmacology data
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	Survival	=	0.0	%	PubChem BioAssay data set
NPT742	Organism	Influenza A virus	Influenza A virus	Survival	=	80.0	%	PMID[12502316]
NPT742	Organism	Influenza A virus	Influenza A virus	Survival	=	0.0	%	PMID[12502316]
NPT742	Organism	Influenza A virus	Influenza A virus	Survival	=	100.0	%	PMID[12502316]
NPT742	Organism	Influenza A virus	Influenza A virus	Survival	=	70.0	%	PMID[12502316]
NPT742	Organism	Influenza A virus	Influenza A virus	Survival	=	60.0	%	PMID[20805391]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_elevated liver function tests	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatitis	=	1.0	n.a.	PMID[22194678]
NPT742	Organism	Influenza A virus	Influenza A virus	Survival	=	20.0	%	PMID[29324342]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Canis lupus familiaris	n.a.	T1/2	=	8.0	hr	PMID[19364864]
Canis lupus familiaris	n.a.	AUC	=	24.0	ng.hr.mL-1	PMID[19364864]
Sus scrofa	n.a.	permeability	=	0.03	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.08	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.14	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.27	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.44	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.96	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	2.24	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	7.96	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	13.6	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.04	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.11	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.28	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.42	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.82	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	2.0	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	4.31	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	7.71	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.15	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.48	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	1.02	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	2.82	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	14.9	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	18.8	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.12	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.4	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	0.93	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	2.39	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	8.97	pmol/s	PMID[19721074]
Sus scrofa	n.a.	permeability	=	16.6	pmol/s	PMID[19721074]
Sus scrofa	n.a.	Papp	=	10.1	nm/s	PMID[19721074]
Sus scrofa	n.a.	Papp	=	41.7	nm/s	PMID[19721074]
Sus scrofa	n.a.	Papp	=	35.2	nm/s	PMID[19721074]
Rattus norvegicus	Plasma	T1/2	=	0.7333	hr	PMID[24422530]
Rattus norvegicus	Plasma	T1/2	=	1.35	hr	PMID[19721074]
Rattus norvegicus	Plasma	T1/2	=	1.59	hr	PMID[19721074]
Rattus norvegicus	Brain	Cmax	=	2310.0	ng/g	PMID[19721074]
Rattus norvegicus	Brain	Cmax	=	491.0	ng/g	PMID[19721074]
Rattus norvegicus	Brain	T1/2	=	2.45	hr	PMID[19721074]
Rattus norvegicus	Brain	T1/2	=	1.51	hr	PMID[19721074]
Rattus norvegicus	Brain	Cmax	=	712.0	ng/g	PMID[19721074]
Rattus norvegicus	Cerebrospinal fluid	T1/2	=	0.813	hr	PMID[19721074]
Rattus norvegicus	Cerebrospinal fluid	T1/2	=	0.812	hr	PMID[19721074]
Rattus norvegicus	n.a.	F	=	35.0	%	PMID[36055001]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC469895 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	23389
0.1-0.2	25863
0.2-0.3	604
0.3-0.4	1
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9773	High Similarity	NPC482753

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC469895 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5310
0.1-0.2	3755
0.2-0.3	83
0.3-0.4	0
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD2259	Phase 4
0.9773	High Similarity	NPD2258	Approved

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data