NPASS Compound

Natural Product: NPC296482

Natural Product ID	NPC296482
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Berberine Chloride
IUPAC Name	n.a.
Synonyms	Berberine Chloride; GNF-Pf-4545
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL12089
PubChem CID	6426334 12456
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000279] Alkaloids and derivatives [CHEMONTID:0001909] Protoberberine alkaloids 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 44 47 0 0 0 0 0 0 0 0999 V2000 4.0945 -0.7594 2.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 -1.3578 1.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 -0.6283 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 -0.0633 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3096 -0.2562 -0.7832 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 0.2851 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 0.6630 -1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 0.8369 -1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 0.2726 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4541 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 -0.9980 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -0.8166 0.9192 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.1331 -1.4231 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5888 -1.2456 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1363 -0.4726 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 0.0873 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 -0.1058 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 0.4408 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 0.8130 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 0.9729 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 0.4232 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5264 -0.2798 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4417 0.7461 -0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4339 1.8084 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1694 1.6209 -2.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 15 0 0 0 0 0 0 5.2041 -0.6740 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 0.2410 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -1.4057 3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2556 1.3924 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8086 0.0569 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1879 -0.1730 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 1.0909 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 1.4001 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 -1.5560 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 -1.0637 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 -2.5334 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 -0.6827 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 -2.2334 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 0.9991 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 1.2709 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1289 -0.7309 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4603 2.7611 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2649 1.7307 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 10 3 1 0 17 12 1 0 25 20 1 0 18 9 1 0 22 15 1 0 1 27 1 0 1 28 1 0 1 29 1 0 6 30 1 0 6 31 1 0 6 32 1 0 7 33 1 0 8 34 1 0 11 35 1 0 13 36 1 0 13 37 1 0 14 38 1 0 14 39 1 0 18 40 1 0 19 41 1 0 22 42 1 0 24 43 1 0 24 44 1 0 M CHG 2 12 1 26 -1 M END

Standard InCHIKey	VKJGBAJNNALVAV-UHFFFAOYSA-M
Standard InCHI	InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1
SMILES	COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1.[Cl-]

Calculated Properties

Physi-Chem Properties

Molecular Weight:	336.12	Volume:	338.078 ? Van der Waals volume.
Dense:	0.994	LogP:	3.12 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.21 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.059 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	2.0	Rigid Bonds:	25.0
TPSA:	40.8 ? Topological Polar Surface Area.	H-Bond Acceptor:	5.0
H-Bond Donor:	0.0	Rings:	5.0
Heavy Atoms:	5.0

MedChem Properties

QED Drug-Likeness Score:	0.674	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.787	Fsp³:	0.25
MCE-18:	56.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.806	Fluc inhibitor:	0.002 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.762 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.529 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.016	Promiscuous compounds:	0.748

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.01	MDCK Permeability:	-4.7
Pgp-inhibitor:	0.007	Pgp-substrate:	1.0
PAMPA:	0.179 ? 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):	0.032
20% Bioavailability (F20%):	0.94	30% Bioavailability (F30%):	0.288
50% Bioavailability (F50%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.117	MRP1:	0.843
Plasma Protein Binding (PPB):	68.378%	Volume Distribution (VD):	0.073
Fu:	37.949% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.263
OATP1B3 inhibitor:	0.459	BCRP inhibitor:	0.864
BSEP inhibitor:	0.997

ADMET: Metabolism

CYP1A2-inhibitor:	0.994	CYP1A2-substrate:	0.055
CYP2C19-inhibitor:	0.389	CYP2C19-substrate:	0.001
CYP2C9-inhibitor:	0.841	CYP2C9-substrate:	0.995
CYP2D6-inhibitor:	0.995	CYP2D6-substrate:	0.954
CYP3A4-inhibitor:	0.026	CYP3A4-substrate:	0.952
CYP2B6-substrate:	0.902	CYP2C8-inhibitor:	0.0
HLM stability:	0.56 ? 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):

5.282

Half-life (T1/2):

1.288

ADMET: Toxicity

hERG Blockers:	0.329	hERG Blockers (10um):	0.466
Human Hepatotoxicity (H-HT):	0.138	Drug-induced Liver Injury (DILI):	0.177
AMES Toxicity:	0.421	Rat Oral Acute Toxicity:	0.868
Maximum Recommended Daily Dose:	0.914	Skin Sensitization:	0.96
Carcinogencity:	0.808	Eye Corrosion:	0.026
Eye Irritation:	0.975	Respiratory Toxicity:	0.919
Drug-induced Neurotoxicity:	0.093	Ototoxicity:	0.066
Hematotoxicity:	0.08	Drug-induced Nephrotoxicity:	0.12
Genotoxicity:	0.983	RPMI-8226 Immunitoxicity:	0.133
A549 Cytotoxicity:	0.006	Hek293 Cytotoxicity:	0.554
BCF:	2.074 ? 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:	4.275 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.016 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.14 ? 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
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[11000020]
NPO32617	dysidea sp.	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	PMID[11374954]
NPO1074	Hydrastis canadensis	Species	Ranunculaceae	Eukaryota	Roots; Rhizomes	n.a.	n.a.	PMID[15568768]
NPO32617	dysidea sp.	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	PMID[15921404]
NPO32617	dysidea sp.	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	PMID[1593283]
NPO32617	dysidea sp.	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	PMID[18198840]
NPO32617	dysidea sp.	Species	Dysideidae	Eukaryota	n.a.	at 1020 m depth from Chuuk Atoll, Federated States of Micronesia	n.a.	PMID[18824352]
NPO32617	dysidea sp.	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	PMID[20230038]
NPO25345	Corydalis ternata	Species	Papaveraceae	Eukaryota	tubers	n.a.	n.a.	PMID[20594848]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[21401114]
NPO1074	Hydrastis canadensis	Species	Ranunculaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21661731]
NPO1074	Hydrastis canadensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22029392]
NPO32617	dysidea sp.	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	PMID[26551342]
NPO32617	dysidea sp.	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	PMID[26863083]
NPO32617	dysidea sp.	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	PMID[27336796]
NPO1074	Hydrastis canadensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29091439]
NPO40718	Indian beech tree	Strain	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[30108931]
NPO40655	Synoicum sp. Ascidian	Strain	Polyclinidae	Eukaryota	n.a.	n.a.	n.a.	PMID[31967465]
NPO32617	dysidea sp.	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	PMID[32243140]
NPO32617	dysidea sp.	Species	Dysideidae	Eukaryota	n.a.	Indo-Pacific	n.a.	PMID[7494145]
NPO32617	dysidea sp.	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	PMID[9748373]
NPO1074	Hydrastis canadensis	Species	Ranunculaceae	Eukaryota	roots	n.a.	n.a.	PMID[9784149]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29008	Coptis teeta	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26538	Phellodendron chinese	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25345	Corydalis ternata	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1074	Hydrastis canadensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40655	Synoicum sp. Ascidian	Strain	Polyclinidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24476	Phellodendron amurense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22242	Phellodendron chinense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40718	Indian beech tree	Strain	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1074	Hydrastis canadensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22242	Phellodendron chinense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24476	Phellodendron amurense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22242	Phellodendron chinense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24476	Phellodendron amurense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1074	Hydrastis canadensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22242	Phellodendron chinense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24476	Phellodendron amurense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29008	Coptis teeta	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO22242	Phellodendron chinense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO24476	Phellodendron amurense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25345	Corydalis ternata	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26538	Phellodendron chinese	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1074	Hydrastis canadensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24476	Phellodendron amurense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22242	Phellodendron chinense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29008	Coptis teeta	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25345	Corydalis ternata	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13757	Coptis japonica	Species	Ranunculaceae	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
Potency	165
Kd1	2
Bmax	2
Kd2	2
Cmax/SS	1
RA	2
Activity	56
IC50	115
Inhibition	28
Delta Tm	8
Selectivity ratio	1
Kb	2
Ki	14
KSV	1
AC50	6
INH	5
Kd	3
MIC	99
Ratio CC50/IC50	1
FC	7
FICI	5
EC50	4
Ratio IC50	6
IZ	2
GI50	77
Schizont size	1
Ratio	2
FICI90	4
FICI50	4
MBC	1
MIC80	3
TGI	1
CI	1
IC50 relative	2
CC50	4
T-C	2

Activity Type	# Activity
Individual protein	135
Cell line	191
Single protein	8
Organism	169
Unchecked	2
Nucleic acid	16
Others	111
Non-molecular	7

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	16930.1	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	10590.9	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	3920	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	2750.1	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	2451	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	5955.3	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	23708.3	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	1104.8	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	1344.8	nM	PubChem BioAssay data set
NPT1821	Individual protein	Sortase	Staphylococcus aureus	IC50	=	8.7	ug.mL-1	PMID[19269184]
NPT2654	Individual protein	P2X purinoceptor 7	Homo sapiens	Inhibition	=	7.03	%	PMID[19110420]
NPT2656	Individual protein	Ras-related C3 botulinum toxin substrate 1	Homo sapiens	Inhibition	=	23.0	%	PMID[19716293]
NPT2655	Individual protein	Cell division control protein 42 homolog	Homo sapiens	Inhibition	=	8.0	%	PMID[19716293]
NPT2656	Individual protein	Ras-related C3 botulinum toxin substrate 1	Homo sapiens	Inhibition	=	14.0	%	PMID[19716293]
NPT1591	Individual protein	Prolyl endopeptidase	Homo sapiens	IC50	=	145000.0	nM	PMID[20058865]
NPT2569	Individual protein	Butyrylcholinesterase	Equus caballus	IC50	=	18200.0	nM	PMID[22041172]
NPT1197	Individual protein	Huntingtin	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT210	Individual protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT150	Individual protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	9200.0	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	29092.9	nM	PubChem BioAssay data set
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	19952.6	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Potency	n.a.	3162.3	nM	PubChem BioAssay data set
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	=	774.0	nM	DrugMatrix in vitro pharmacology data
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	IC50	=	601.0	nM	DrugMatrix in vitro pharmacology data
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	Ki	=	274.0	nM	DrugMatrix in vitro pharmacology data
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	IC50	=	2837.0	nM	DrugMatrix in vitro pharmacology data
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	Ki	=	412.0	nM	DrugMatrix in vitro pharmacology data
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	IC50	=	4504.2	nM	DrugMatrix in vitro pharmacology data
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	IC50	=	3080.0	nM	DrugMatrix in vitro pharmacology data
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	Ki	=	742.0	nM	DrugMatrix in vitro pharmacology data
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	IC50	=	3437.0	nM	DrugMatrix in vitro pharmacology data
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	Ki	=	2187.0	nM	DrugMatrix in vitro pharmacology data
NPT293	Individual protein	Serotonin 4 (5-HT4) receptor	Cavia porcellus	IC50	=	2222.0	nM	DrugMatrix in vitro pharmacology data
NPT293	Individual protein	Serotonin 4 (5-HT4) receptor	Cavia porcellus	Ki	=	370.0	nM	DrugMatrix in vitro pharmacology data
NPT296	Individual protein	Sigma opioid receptor	Homo sapiens	IC50	=	1289.0	nM	DrugMatrix in vitro pharmacology data
NPT296	Individual protein	Sigma opioid receptor	Homo sapiens	Ki	=	542.0	nM	DrugMatrix in vitro pharmacology data
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	=	40.0	nM	PMID[21924611]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	Activity	=	51.41	%	PMID[22137340]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	Activity	=	58.49	%	PMID[22137340]
NPT163	Individual protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT1255	Individual protein	Sentrin-specific protease 8	Homo sapiens	IC50	n.a.	7660.0	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	33491.5	nM	PubChem BioAssay data set
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	Potency	n.a.	11.2	nM	PubChem BioAssay data set
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	2818.4	nM	PubChem BioAssay data set
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	2238.7	nM	PubChem BioAssay data set
NPT1255	Individual protein	Sentrin-specific protease 8	Homo sapiens	IC50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT159	Individual protein	Aberrant vpr protein	Human immunodeficiency virus 1	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT159	Individual protein	Aberrant vpr protein	Human immunodeficiency virus 1	Potency	n.a.	3548.1	nM	PubChem BioAssay data set
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	=	610.0	nM	PMID[23062825]
NPT1274	Individual protein	DNA repair protein RAD52 homolog	Homo sapiens	AC50	=	2380.0	nM	PubChem BioAssay data set
NPT1274	Individual protein	DNA repair protein RAD52 homolog	Homo sapiens	AC50	=	5690.0	nM	PubChem BioAssay data set
NPT105	Individual protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	7943.3	nM	PubChem BioAssay data set
NPT1603	Individual protein	Cytochrome P450 1A1	Homo sapiens	Inhibition	=	48.0	%	PMID[30108931]
NPT1591	Individual protein	Prolyl endopeptidase	Homo sapiens	IC50	=	142000.0	nM	PMID[32688201]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	=	17400.0	nM	PMID[32688201]
NPT3284	Individual protein	Serine/threonine-protein kinase NEK7	Homo sapiens	IC50	=	4200.0	nM	PMID[33440945]
NPT3284	Individual protein	Serine/threonine-protein kinase NEK7	Homo sapiens	Kd	=	15600.0	nM	PMID[33440945]
NPT1078	Individual protein	Indoleamine 2,3-dioxygenase	Homo sapiens	Inhibition	=	17.0	%	PMID[37866714]
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	7079.5	nM	PubChem BioAssay data set
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	17740.7	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	4456.3	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	19952.6	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	108.45	%	PMID[23571415]
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	37933.0	nM	PubChem BioAssay data set
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	IC50	=	10000.0	nM	PMID[27189886]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	IC50	=	16000.0	nM	PMID[27189886]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	INH	=	10.0	uM	PMID[26756351]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	INH	=	16.0	uM	PMID[26756351]
NPT4381	Individual protein	Cell division protein ftsZ	Escherichia coli K-12	Kd	=	23.0	nM	PMID[26756351]
NPT317	Nucleic acid	Nucleic Acid	n.a.	Cmax/SS	=	3.55	uM	PMID[15509172]
NPT317	Nucleic acid	Nucleic Acid	n.a.	RA	=	1.0	n.a.	PMID[15863343]
NPT818	Individual protein	Sulfonylurea receptor 1	Homo sapiens	Activity	=	61.0	mg/dl	PMID[16359864]
NPT317	Nucleic acid	Nucleic Acid	n.a.	Delta Tm	=	4.0	degrees C	PMID[19477640]
NPT317	Nucleic acid	Nucleic Acid	n.a.	Delta Tm	=	1.0	degrees C	PMID[21392861]
NPT317	Nucleic acid	Nucleic Acid	n.a.	Selectivity ratio	=	50.0	n.a.	PMID[19477640]
NPT317	Nucleic acid	Nucleic Acid	n.a.	Kb	=	2000.0	nM	PMID[19477640]
NPT67	Individual protein	Cholinesterase	Equus caballus	IC50	=	18200.0	nM	PMID[20471843]
NPT67	Individual protein	Cholinesterase	Equus caballus	Ki	=	9200.0	nM	PMID[20056426]
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT317	Nucleic acid	Nucleic Acid	n.a.	Delta Tm	=	2.0	degrees C	PMID[21392861]
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	79432.8	nM	PubChem BioAssay data set
NPT444	Individual protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	89125.1	nM	PubChem BioAssay data set
NPT317	Nucleic acid	Nucleic Acid	n.a.	Ki	=	36400.0	nM	PMID[22459209]
NPT317	Nucleic acid	Nucleic Acid	n.a.	Delta Tm	=	9.0	degrees C	PMID[22459209]
NPT317	Nucleic acid	Nucleic Acid	n.a.	KSV	=	90.0	/M	PMID[22459209]
NPT317	Nucleic acid	Nucleic Acid	n.a.	Delta Tm	=	0.3	degrees C	PMID[22421021]
NPT317	Nucleic acid	Nucleic Acid	n.a.	Delta Tm	=	9.7	degrees C	PMID[22421021]
NPT317	Nucleic acid	Nucleic Acid	n.a.	Delta Tm	=	23.8	degrees C	PMID[22421021]
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	6.87	%	PMID[23062825]
NPT67	Individual protein	Cholinesterase	Equus caballus	IC50	=	18210.0	nM	PMID[23932451]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	110.43	%	PMID[23571415]
NPT589	Individual protein	Serum albumin	Bos taurus	Kb	=	3.37	10'3L/mol	PMID[24593257]
NPT98	Individual protein	HERG	Homo sapiens	IC50	=	3100.0	nM	PMID[28987606]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	18.85	%	DOI[10.6019/CHEMBL4495564]
NPT459	Individual protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	=	100.0	ug.mL-1	PMID[21295891]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	IC50	=	374.0	nM	PMID[23932451]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Ki	=	289.0	nM	PMID[20056426]
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	4466.8	nM	PubChem BioAssay data set
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT583	Individual protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT459	Individual protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	Inhibition	=	94.0	%	PMID[21295891]
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	8912.5	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	IC50	=	2740.0	nM	PMID[23062825]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	79.03	%	PMID[23062825]
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	2310.9	nM	PubChem BioAssay data set
NPT535	Individual protein	Parathyroid hormone receptor	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT29184	Single protein	Sortase A	Staphylococcus aureus	IC50	=	8.7	ug.mL-1	PMID[34516107]
NPT408	Individual protein	Acetylcholine receptor protein delta chain	Torpedo californica	Kd1	=	0.84	uM	DOI[10.1016/S0960-894X(96)00429-5]
NPT408	Individual protein	Acetylcholine receptor protein delta chain	Torpedo californica	Bmax	=	2.14	uM	DOI[10.1016/S0960-894X(96)00429-5]
NPT408	Individual protein	Acetylcholine receptor protein delta chain	Torpedo californica	Kd2	=	27.0	uM	DOI[10.1016/S0960-894X(96)00429-5]
NPT408	Individual protein	Acetylcholine receptor protein delta chain	Torpedo californica	Bmax	=	0.31	uM	DOI[10.1016/S0960-894X(96)00429-5]
NPT408	Individual protein	Acetylcholine receptor protein delta chain	Torpedo californica	Kd1	=	0.77	uM	DOI[10.1016/S0960-894X(96)00429-5]
NPT408	Individual protein	Acetylcholine receptor protein delta chain	Torpedo californica	Kd2	=	34.0	uM	DOI[10.1016/S0960-894X(96)00429-5]
NPT56	Individual protein	Beta-lactamase AmpC	Escherichia coli K-12	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT5	Individual protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	231.1	nM	PubChem BioAssay data set
NPT439	Individual protein	Butyrylcholinesterase	Homo sapiens	IC50	=	18970.0	nM	PMID[21924611]
NPT78	Individual protein	Beta amyloid A4 protein	Homo sapiens	Inhibition	=	35.5	%	PMID[23932451]
NPT546	Individual protein	Retinoid X receptor alpha	Homo sapiens	Kd	=	24800.0	nM	PMID[32391701]
NPT439	Individual protein	Butyrylcholinesterase	Homo sapiens	IC50	=	47200.0	nM	PMID[32688201]
NPT22525	Single protein	NAD(+) hydrolase SARM1	Homo sapiens	Inhibition	=	70.0	%	PMID[32828421]
NPT22525	Single protein	NAD(+) hydrolase SARM1	Homo sapiens	IC50	=	140000.0	nM	PMID[32828421]
NPT22525	Single protein	NAD(+) hydrolase SARM1	Homo sapiens	Ki	=	130000.0	nM	PMID[32828421]
NPT22525	Single protein	NAD(+) hydrolase SARM1	Homo sapiens	IC50	=	110000.0	nM	PMID[32828421]
NPT22525	Single protein	NAD(+) hydrolase SARM1	Homo sapiens	IC50	=	77000.0	nM	PMID[32828421]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1135	Cell line	Hepatocyte	Rattus norvegicus	IC50	=	26.5	ug.mL-1	PMID[18295494]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	146200000.0	ug.mL-1	PMID[18295494]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	138400000.0	ug.mL-1	PMID[18295494]
NPT65	Cell line	HepG2	Homo sapiens	FC	=	2.2	n.a.	PMID[19090767]
NPT91	Cell line	KB	Homo sapiens	IC50	=	7320.0	nM	PMID[11141105]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	5.3	n.a.	PMID[18644725]
NPT65	Cell line	HepG2	Homo sapiens	FC	=	1.9	n.a.	PMID[19800225]
NPT65	Cell line	HepG2	Homo sapiens	FC	=	2.3	n.a.	PMID[19800225]
NPT81	Cell line	A549	Homo sapiens	IC50	=	6270.0	nM	PMID[20594848]
NPT146	Cell line	SK-OV-3	Homo sapiens	IC50	=	16440.0	nM	PMID[20594848]
NPT147	Cell line	SK-MEL-2	Homo sapiens	IC50	=	13760.0	nM	PMID[20594848]
NPT148	Cell line	HCT-15	Homo sapiens	IC50	=	16590.0	nM	PMID[20594848]
NPT347	Cell line	Lymphoblastoid cells	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT347	Cell line	Lymphoblastoid cells	Homo sapiens	Potency	=	63095.7	nM	PubChem BioAssay data set
NPT347	Cell line	Lymphoblastoid cells	Homo sapiens	Potency	=	50118.7	nM	PubChem BioAssay data set
NPT347	Cell line	Lymphoblastoid cells	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT347	Cell line	Lymphoblastoid cells	Homo sapiens	Potency	=	79432.8	nM	PubChem BioAssay data set
NPT347	Cell line	Lymphoblastoid cells	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT2657	Cell line	A10	Rattus norvegicus	GI50	=	101620.0	nM	PMID[21401114]
NPT2470	Cell line	G-402	Homo sapiens	GI50	=	11870.0	nM	PMID[21401114]
NPT1397	Cell line	INS1	Rattus norvegicus	AC50	=	3252.0	nM	PubChem BioAssay data set
NPT71	Cell line	HEK293	Homo sapiens	Potency	n.a.	11582.1	nM	PubChem BioAssay data set
NPT367	Cell line	MDA-N	Homo sapiens	GI50	n.a.	17660.38	nM	PubChem BioAssay data set
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	10327.61	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	7345.14	nM	PubChem BioAssay data set
NPT369	Cell line	ACHN	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	133967.67	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	36728.23	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	13645.83	nM	PubChem BioAssay data set
NPT90	Cell line	DU-145	Homo sapiens	GI50	n.a.	44463.13	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	35318.32	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	6683.44	nM	PubChem BioAssay data set
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	n.a.	4954.5	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	16634.13	nM	PubChem BioAssay data set
NPT376	Cell line	A498	Homo sapiens	GI50	n.a.	95940.06	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	5284.45	nM	PubChem BioAssay data set
NPT379	Cell line	HOP-62	Homo sapiens	GI50	n.a.	11246.05	nM	PubChem BioAssay data set
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	n.a.	7533.56	nM	PubChem BioAssay data set
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	323593.66	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	5767.66	nM	PubChem BioAssay data set
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	n.a.	12676.52	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	58344.51	nM	PubChem BioAssay data set
NPT572	Cell line	DMS-273	Homo sapiens	GI50	n.a.	10303.86	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	8375.29	nM	PubChem BioAssay data set
NPT385	Cell line	SR	Homo sapiens	GI50	n.a.	30690.22	nM	PubChem BioAssay data set
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	n.a.	36140.99	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT573	Cell line	M19-MEL	Homo sapiens	GI50	n.a.	5559.04	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	40644.33	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	7709.03	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	2223.31	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	22803.42	nM	PubChem BioAssay data set
NPT574	Cell line	XF498	Homo sapiens	GI50	n.a.	7816.28	nM	PubChem BioAssay data set
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	n.a.	36559.48	nM	PubChem BioAssay data set
NPT389	Cell line	RPMI-8226	Homo sapiens	GI50	n.a.	7345.14	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	9660.51	nM	PubChem BioAssay data set
NPT457	Cell line	BT-549	Homo sapiens	GI50	n.a.	5382.7	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	77090.35	nM	PubChem BioAssay data set
NPT168	Cell line	P388	Mus musculus	GI50	n.a.	1874.99	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	25292.98	nM	PubChem BioAssay data set
NPT575	Cell line	KM-20L2	Homo sapiens	GI50	n.a.	28183.83	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	62517.27	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	36475.39	nM	PubChem BioAssay data set
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	n.a.	9057.33	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	216271.85	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	15031.42	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	5199.96	nM	PubChem BioAssay data set
NPT83	Cell line	MCF7	Homo sapiens	GI50	n.a.	15066.07	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	46238.1	nM	PubChem BioAssay data set
NPT576	Cell line	DMS-114	Homo sapiens	GI50	n.a.	4226.69	nM	PubChem BioAssay data set
NPT306	Cell line	PC-3	Homo sapiens	GI50	n.a.	26853.44	nM	PubChem BioAssay data set
NPT396	Cell line	T47D	Homo sapiens	GI50	n.a.	10256.52	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	n.a.	84527.88	nM	PubChem BioAssay data set
NPT398	Cell line	UACC-62	Homo sapiens	GI50	n.a.	29922.65	nM	PubChem BioAssay data set
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	n.a.	12218.0	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	65012.97	nM	PubChem BioAssay data set
NPT552	Cell line	P388/ADR	Mus musculus	GI50	n.a.	101624.87	nM	PubChem BioAssay data set
NPT400	Cell line	MDA-MB-435	Homo sapiens	GI50	n.a.	12793.81	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	8452.79	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	40644.33	nM	PubChem BioAssay data set
NPT402	Cell line	Hs-578T	Homo sapiens	GI50	n.a.	10046.16	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	14588.14	nM	PubChem BioAssay data set
NPT578	Cell line	SNB-78	Homo sapiens	GI50	n.a.	53826.98	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	49431.07	nM	PubChem BioAssay data set
NPT579	Cell line	DLD-1	Homo sapiens	GI50	n.a.	54200.09	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	13243.42	nM	PubChem BioAssay data set
NPT405	Cell line	NCI-H226	Homo sapiens	GI50	n.a.	15523.87	nM	PubChem BioAssay data set
NPT139	Cell line	HT-29	Homo sapiens	GI50	n.a.	31045.6	nM	PubChem BioAssay data set
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	n.a.	22181.96	nM	PubChem BioAssay data set
NPT406	Cell line	RXF 393	Homo sapiens	GI50	n.a.	68548.82	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	7464.49	nM	PubChem BioAssay data set
NPT738	Cell line	SN12K1	Homo sapiens	GI50	n.a.	3926.45	nM	PubChem BioAssay data set
NPT732	Cell line	HOP-18	Homo sapiens	GI50	n.a.	105925.37	nM	PubChem BioAssay data set
NPT65	Cell line	HepG2	Homo sapiens	FC	=	2.35	n.a.	PMID[23058107]
NPT1460	Cell line	L929	Mus musculus	Activity	=	23.57	%	DOI[10.1007/s00044-005-0128-9]
NPT1460	Cell line	L929	Mus musculus	Activity	=	41.77	%	DOI[10.1007/s00044-005-0128-9]
NPT1460	Cell line	L929	Mus musculus	Activity	=	67.41	%	DOI[10.1007/s00044-005-0128-9]
NPT1460	Cell line	L929	Mus musculus	Activity	=	106.45	%	DOI[10.1007/s00044-005-0128-9]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	5.51	%	PMID[23182088]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	3.77	%	PMID[23182088]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	88.83	%	PMID[23182088]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	1.88	%	PMID[23182088]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	4.49	%	PMID[23182088]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	4.39	%	PMID[23182088]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	89.95	%	PMID[23182088]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	1.17	%	PMID[23182088]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	6.4	%	PMID[23182088]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	2.99	%	PMID[23182088]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	89.77	%	PMID[23182088]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	0.84	%	PMID[23182088]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	8450.0	nM	PMID[23182088]
NPT139	Cell line	HT-29	Homo sapiens	IC50	>	20000.0	nM	PMID[23182088]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	8320.0	nM	PMID[23182088]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	11220.0	nM	PMID[23182088]
NPT91	Cell line	KB	Homo sapiens	IC50	=	6030.0	nM	DOI[10.1007/s00044-013-0796-9]
NPT181	Cell line	Bel-7402	Homo sapiens	IC50	=	16280.0	nM	DOI[10.1007/s00044-013-0796-9]
NPT547	Cell line	BGC-823	Homo sapiens	IC50	=	7040.0	nM	DOI[10.1007/s00044-013-0796-9]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	5830.0	nM	DOI[10.1007/s00044-013-0796-9]
NPT520	Cell line	3T3-L1	Mus musculus	Activity	=	74.23	%	PMID[24613165]
NPT520	Cell line	3T3-L1	Mus musculus	Activity	=	13.27	%	PMID[24613165]
NPT520	Cell line	3T3-L1	Mus musculus	Activity	=	-2.93	%	PMID[24613165]
NPT839	Cell line	L6	Rattus norvegicus	Activity	=	43.28	%	PMID[24613165]
NPT839	Cell line	L6	Rattus norvegicus	Activity	=	21.3	%	PMID[24613165]
NPT76	Cell line	C6	Rattus norvegicus	IC50	>	20000.0	nM	DOI[10.1039/C4MD00264D]
NPT113	Cell line	RAW264.7	Mus musculus	Activity	=	97.2	%	DOI[10.1039/C5MD00577A]
NPT113	Cell line	RAW264.7	Mus musculus	Inhibition	=	21.1	%	DOI[10.1039/C5MD00577A]
NPT113	Cell line	RAW264.7	Mus musculus	Activity	=	99.4	%	DOI[10.1039/C5MD00577A]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	49010.0	nM	PMID[28359045]
NPT659	Cell line	SMMC-7721	Homo sapiens	IC50	=	25940.0	nM	PMID[28359045]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	39950.0	nM	PMID[28359045]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	27420.0	nM	PMID[28359045]
NPT839	Cell line	L6	Rattus norvegicus	Activity	=	173.1	%	PMID[28987606]
NPT1135	Cell line	Hepatocyte	Rattus norvegicus	Activity	=	68.8	%	PMID[28987606]
NPT1135	Cell line	Hepatocyte	Rattus norvegicus	Activity	=	64.7	%	PMID[28987606]
NPT1135	Cell line	Hepatocyte	Rattus norvegicus	Activity	=	49.8	%	PMID[28987606]
NPT839	Cell line	L6	Rattus norvegicus	Activity	=	91.2	%	PMID[28987606]
NPT839	Cell line	L6	Rattus norvegicus	Activity	=	91.9	%	PMID[28987606]
NPT839	Cell line	L6	Rattus norvegicus	Activity	=	75.0	%	PMID[28987606]
NPT839	Cell line	L6	Rattus norvegicus	Activity	=	100.3	%	PMID[29545016]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	53.91	ug.mL-1	PMID[31057739]
NPT65	Cell line	HepG2	Homo sapiens	Activity	=	5.16	%	PMID[31629632]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	14390.0	nM	PMID[31812467]
NPT90	Cell line	DU-145	Homo sapiens	IC50	>	20000.0	nM	PMID[31812467]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	20600.0	nM	PMID[31812467]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	>	10000.0	nM	PMID[31812467]
NPT139	Cell line	HT-29	Homo sapiens	IC50	>	10000.0	nM	PMID[31812467]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	83090.0	nM	PMID[32391701]
NPT323	Cell line	SW-620	Homo sapiens	IC50	=	126200.0	nM	PMID[32391701]
NPT81	Cell line	A549	Homo sapiens	IC50	>	50000.0	nM	PMID[32996316]
NPT179	Cell line	A2780	Homo sapiens	IC50	>	50000.0	nM	PMID[32996316]
NPT65	Cell line	HepG2	Homo sapiens	IC50	>	50000.0	nM	PMID[32996316]
NPT139	Cell line	HT-29	Homo sapiens	IC50	>	50000.0	nM	PMID[32996316]
NPT461	Cell line	PANC-1	Homo sapiens	IC50	>	50000.0	nM	PMID[32996316]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	31720.0	nM	PMID[32996316]
NPT65	Cell line	HepG2	Homo sapiens	CI	>	1.0	n.a.	PMID[32996316]
NPT913	Cell line	CHO-K1	Cricetulus griseus	IC50	=	336000.0	nM	PMID[32688201]
NPT34	Cell line	BV-2	Mus musculus	Activity	=	25.0	%	PMID[30449427]
NPT65	Cell line	HepG2	Homo sapiens	IC50 relative	=	14400.0	nM	ECBD screening data for assay EOS300108
NPT323	Cell line	SW-620	Homo sapiens	IC50	=	25000.0	nM	PMID[33848698]
NPT515	Cell line	SGC-7901	Homo sapiens	IC50	=	25000.0	nM	PMID[33848698]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	25000.0	nM	PMID[33848698]
NPT1317	Cell line	CCRF S-180	Mus musculus	IC50	=	25000.0	nM	PMID[33848698]
NPT1179	Cell line	MKN-28	Homo sapiens	IC50	=	25000.0	nM	PMID[33848698]
NPT4246	Cell line	LS174T	Homo sapiens	IC50	=	25000.0	nM	PMID[33848698]
NPT180	Cell line	HCT-8	Homo sapiens	IC50	=	25000.0	nM	PMID[33848698]
NPT171	Cell line	MRC5	Homo sapiens	CC50	=	74000.0	nM	PMID[17239594]
NPT1229	Cell line	Huh-7	Homo sapiens	CC50	>	100000.0	nM	PMID[18579783]
NPT404	Cell line	CCRF-CEM	Homo sapiens	CC50	=	2090.0	nM	PMID[21295891]
NPT681	Cell line	PC-12	Rattus norvegicus	CC50	>	150000.0	nM	PMID[33611188]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.36	ug.mL-1	DOI[10.1016/S0960-894X(00)80357-1]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.141	ug.mL-1	PMID[3286870]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.148	ug.mL-1	PMID[3286870]
NPT820	Organism	Clavispora lusitaniae	Clavispora lusitaniae	MIC	>	128.0	ug.mL-1	PMID[16730982]
NPT1827	Organism	Mycobacterium bovis	Mycobacterium bovis	MIC	=	200.0	ug.mL-1	PMID[9784149]
NPT86	Organism	Mycobacterium intracellulare	Mycobacterium intracellulare	MIC	=	200.0	ug.mL-1	PMID[9784149]
NPT992	Organism	Entamoeba histolytica	Entamoeba histolytica	IC50	=	111000.0	nM	PMID[11141105]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	442.0	nM	PMID[18579783]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	218.0	nM	PMID[18579783]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	65.7	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	147.2	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	233.2	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	207.9	nM	PubChem BioAssay data set
NPT823	Organism	Agrostis stolonifera var. palustris	Agrostis stolonifera var. palustris	Activity	=	0.0	%	PMID[11055412]
NPT529	Organism	Rhizoctonia solani	Rhizoctonia solani	Inhibition	=	0.0	%	PMID[11055412]
NPT830	Organism	Blumeria graminis f. sp. tritici	Blumeria graminis f. sp. tritici	Activity	=	0.0	%	PMID[11055412]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	512.0	ug.mL-1	PMID[23743440]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	1.59	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	512.0	ug.mL-1	PMID[23743440]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.07	%	DOI[10.6019/CHEMBL4495565]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	13800.0	nM	PMID[33567826]
NPT86	Organism	Mycobacterium intracellulare	Mycobacterium intracellulare	MIC	=	0.78	ug.mL-1	PMID[28628823]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	128.0	ug.mL-1	PMID[16730982]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	500.0	ug.mL-1	PMID[9748388]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	1000.0	ug.mL-1	PMID[9748388]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	100.0	ug.mL-1	PMID[9784149]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	25.0	ug.mL-1	PMID[9784149]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	100.0	ug.mL-1	PMID[9784149]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	31.3	ug.mL-1	PMID[16872133]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	15.6	ug.mL-1	PMID[16872133]
NPT4952	Organism	Candida shehatae	Candida shehatae	MIC	=	7.8	ug.mL-1	PMID[16872133]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	78.1	ug.mL-1	PMID[16872133]
NPT962	Organism	Alternaria alternata	Alternaria alternata	MIC	=	125.0	ug.mL-1	PMID[16872133]
NPT20	Organism	Candida albicans	Candida albicans	FICI	=	0.5	n.a.	PMID[16872133]
NPT1466	Organism	Escherichia coli K12	Escherichia coli K-12	MIC	>	2600000.0	nM	PMID[19419877]
NPT3006	Organism	Enterococcus faecalis V583	Enterococcus faecalis V583	MIC	>	650000.0	nM	PMID[19419877]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IZ	=	5.0	mm	PMID[20739103]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IZ	=	0.0	mm	PMID[20739103]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	95100.0	nM	PMID[21401114]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	15880.0	nM	PMID[21401114]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	49600.0	nM	PMID[21401114]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Ratio	=	0.4	n.a.	PMID[22041172]
NPT825	Organism	Phytophthora infestans	Phytophthora infestans	Inhibition	=	0.0	%	PMID[11055412]
NPT826	Organism	Magnaporthe oryzae	Magnaporthe oryzae	Inhibition	=	0.0	%	PMID[11055412]
NPT828	Organism	Phaeosphaeria nodorum	Phaeosphaeria nodorum	Inhibition	=	0.0	%	PMID[11055412]
NPT829	Organism	Puccinia recondita	Puccinia recondita	Activity	=	0.0	%	PMID[11055412]
NPT825	Organism	Phytophthora infestans	Phytophthora infestans	Activity	=	0.0	%	PMID[11055412]
NPT828	Organism	Phaeosphaeria nodorum	Phaeosphaeria nodorum	Activity	=	0.0	%	PMID[11055412]
NPT787	Organism	Candida	Candida	MIC	=	128.0	ug.mL-1	PMID[23743440]
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	512.0	ug.mL-1	PMID[23743440]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	512.0	ug.mL-1	PMID[23743440]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	0.4	equiv	PMID[23932451]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	35000.0	nM	DOI[10.1039/C0MD00241K]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	20000.0	nM	DOI[10.1039/C4MD00264D]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	128.0	ug.mL-1	PMID[28426995]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>	192.0	ug.mL-1	PMID[28426995]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	INH	=	100.0	ug ml-1	PMID[26756351]
NPT25245	Organism	Proteus hauseri	Proteus hauseri	MIC	=	256.0	ug.mL-1	PMID[27156777]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	512.0	ug.mL-1	PMID[23743440]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC80	=	128.0	ug.mL-1	PMID[27156777]
NPT20	Organism	Candida albicans	Candida albicans	MIC80	=	512.0	ug.mL-1	PMID[27156777]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	25.0	ug.mL-1	PMID[28628823]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	64.0	ug.mL-1	PMID[33964649]
NPT2642	Organism	Bacillus pumilus	Bacillus pumilus	MIC	>	64.0	ug.mL-1	PMID[33964649]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	64.0	ug.mL-1	PMID[33964649]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	>	64.0	ug.mL-1	PMID[33964649]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	5.0	ug.mL-1	PMID[16359864]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	64.0	ug.mL-1	PMID[16730982]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	>	128.0	ug.mL-1	PMID[16730982]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	=	32.0	ug.mL-1	PMID[16730982]
NPT1750	Organism	Human herpesvirus 5	Human herpesvirus 5	IC50	=	680.0	nM	PMID[17239594]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	100.0	ug.mL-1	PMID[17716892]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	2000.0	ug.mL-1	PMID[9748388]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	250.0	ug.mL-1	PMID[9748388]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50.0	ug.mL-1	PMID[9784149]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	60.0	ug.mL-1	PMID[15568768]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	31.3	ug.mL-1	PMID[16872133]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	372000.0	nM	PMID[16499327]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	89000.0	nM	PMID[16499327]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1488000.0	nM	PMID[16499327]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	67000.0	nM	PMID[18632270]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	269000.0	nM	PMID[18632270]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2152000.0	nM	PMID[18632270]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	40000.0	nM	PMID[20498327]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	325000.0	nM	PMID[20498327]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	650000.0	nM	PMID[20498327]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	325000.0	nM	PMID[19419877]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	2600000.0	nM	PMID[19419877]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	650000.0	nM	PMID[19419877]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	650000.0	nM	PMID[19419877]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	250.0	ug.mL-1	PMID[18591276]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	31.25	ug.mL-1	PMID[18591276]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Inhibition	=	66.0	%	PMID[21295891]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	130.0	nM	PMID[21295891]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Activity	=	7.94	nmol/L	DOI[10.1007/s00044-011-9651-z]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Activity	=	3.27	nmol/L	DOI[10.1007/s00044-011-9651-z]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Activity	=	2.02	nmol/L	DOI[10.1007/s00044-011-9651-z]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Activity	=	0.7	nmol/L	DOI[10.1007/s00044-011-9651-z]
NPT822	Organism	Lemna minor	Lemna minor	Activity	=	75.0	%	PMID[11055412]
NPT824	Organism	Ustilago maydis	Ustilago maydis	Inhibition	=	0.0	%	PMID[11055412]
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC	=	128.0	ug.mL-1	PMID[23743440]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	256.0	ug.mL-1	PMID[23743440]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	512.0	ug.mL-1	PMID[23743440]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	512.0	ug.mL-1	PMID[23743440]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	128.0	ug.mL-1	PMID[23743440]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FICI90	=	0.75	n.a.	DOI[10.1007/s00044-013-0844-5]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FICI90	=	2.0	n.a.	DOI[10.1007/s00044-013-0844-5]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FICI90	=	0.5	n.a.	DOI[10.1007/s00044-013-0844-5]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FICI50	=	0.5	n.a.	DOI[10.1007/s00044-013-0844-5]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FICI50	=	2.0	n.a.	DOI[10.1007/s00044-013-0844-5]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FICI50	=	0.313	n.a.	DOI[10.1007/s00044-013-0844-5]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	64.0	ug ml-1	DOI[10.1007/s00044-013-0844-5]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FICI	=	0.375	n.a.	DOI[10.1007/s00044-013-0844-5]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FICI	=	1.5	n.a.	DOI[10.1007/s00044-013-0844-5]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FICI	=	0.25	n.a.	DOI[10.1007/s00044-013-0844-5]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32.0	ug.mL-1	DOI[10.1007/s00044-013-0844-5]
NPT21742	Cell line	L02	Homo sapiens	IC50	=	71550.0	nM	PMID[28359045]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	192.0	ug.mL-1	PMID[28426995]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	192.0	ug.mL-1	PMID[28426995]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	192.0	ug.mL-1	PMID[28426995]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	INH	=	32.0	ug ml-1	PMID[26756351]
NPT19	Organism	Escherichia coli	Escherichia coli	INH	>	400.0	uM	PMID[26756351]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	512.0	ug.mL-1	PMID[23743440]
NPT185	Organism	Aspergillus flavus	Aspergillus flavus	MIC80	=	512.0	ug.mL-1	PMID[27156777]
NPT25495	Cell line	KM12C	Homo sapiens	IC50	=	76340.0	nM	PMID[32391701]
NPT25495	Cell line	KM12C	Homo sapiens	TGI	=	33.6	%	PMID[32391701]
NPT21742	Cell line	L02	Homo sapiens	IC50	>	50000.0	nM	PMID[32996316]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	64.0	ug.mL-1	PMID[33964649]
NPT28855	Cell line	ECa-109 cell line	Homo sapiens	IC50	=	25000.0	nM	PMID[33848698]
NPT28513	Organism	Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC	=	0.78	ug.mL-1	PMID[28628823]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	64.0	ug.mL-1	PMID[33964649]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	64.0	ug.mL-1	PMID[33964649]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	64.0	ug.mL-1	PMID[33964649]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	64.0	ug.mL-1	PMID[33964649]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64.0	ug.mL-1	PMID[33964649]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	26832.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3920	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	5537.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	19468.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	13333.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	15464.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	61566	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	78214.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	17510	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	392	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	26601.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1678.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	69078.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	869.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	12284	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10590.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	11048.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	23710.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7750.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1378.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	22095	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	18833.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10682.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7821.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	27500.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	4771.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	6970.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1390.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	6740	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	19646.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3085.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	9520.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	18832.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3349.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	22043.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	13782.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7497.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	4216.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	30856.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	4358.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	48903.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2371	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	5487.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1946.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	239.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	4935	nM	PubChem BioAssay data set
NPT184	Organism	Aspergillus terreus	Aspergillus terreus	MIC	>	128.0	ug.mL-1	PMID[16730982]
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC	=	16.0	ug.mL-1	PMID[16730982]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	110.0	n.a.	PMID[17239594]
NPT2	Others	Unspecified	n.a.	IC50	=	2100.0	nM	PMID[17574421]
NPT2	Others	Unspecified	n.a.	IC50	=	75000.0	nM	PMID[17574421]
NPT2	Others	Unspecified	n.a.	Ki	=	1790.0	nM	PMID[17574421]
NPT3608	Organism	Salmonella enteritidis	Salmonella enterica subsp. enterica serovar Enteritidis	MIC	=	500.0	ug.mL-1	PMID[9748388]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	968.0	nM	PMID[11141105]
NPT3686	Organism	Exophiala dermatitidis	Exophiala dermatitidis	MIC	=	31.3	ug.mL-1	PMID[16872133]
NPT3617	Organism	Pseudallescheria boydii	Pseudallescheria boydii	MIC	=	62.5	ug.mL-1	PMID[16872133]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	48.6	n.a.	PMID[22041172]
NPT2	Others	Unspecified	n.a.	Potency	=	82.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	231.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	25929.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	16360.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Inhibition	=	36.3	%	PMID[22041172]
NPT2	Others	Unspecified	n.a.	GI50	=	95140.0	nM	PMID[21401114]
NPT475	Organism	Plasmodium yoelii	Plasmodium yoelii	IC50	=	548.0	nM	PMID[22096101]
NPT475	Organism	Plasmodium yoelii	Plasmodium yoelii	Schizont size	=	102.08	um	PMID[22096101]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	6309.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	4466.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	14581.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	1278.0	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified	n.a.	Ki	=	852.0	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified	n.a.	IC50	=	95.0	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified	n.a.	Ki	=	59.0	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified	n.a.	Potency	n.a.	19952.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7079.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3162.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	9439.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	21131.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	FC	<=	3.2	n.a.	PMID[23058107]
NPT2	Others	Unspecified	n.a.	IC50	=	105900.0	nM	PMID[23062825]
NPT2	Others	Unspecified	n.a.	IC50	=	43840.0	nM	PMID[23062825]
NPT2	Others	Unspecified	n.a.	Inhibition	=	36.0	%	PMID[23062825]
NPT827	Organism	Mycosphaerella graminicola	Mycosphaerella graminicola	Inhibition	=	90.0	%	PMID[11055412]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	4109.5	nM	PubChem BioAssay data set
NPT3152	Organism	Shigella dysenteriae	Shigella dysenteriae	MIC	=	256.0	ug.mL-1	PMID[23743440]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	48.82	n.a.	PMID[23932451]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7943.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	AC50	n.a.	2818.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	n.a.	10000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	EC50	=	433.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	2681.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	AC50	n.a.	3162.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	8.7	ug.mL-1	PMID[26280844]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	>	192.0	ug.mL-1	PMID[28426995]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	T-C	=	0.6	day	PMID[3286870]
NPT32	Organism	Mus musculus	Mus musculus	T-C	=	1.0	day	PMID[3286870]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	16.7	%	PMID[19090767]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	1.5	n.a.	PMID[19090767]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	23.9	%	PMID[19090767]
NPT32	Organism	Mus musculus	Mus musculus	Ratio	=	28.18	n.a.	PMID[33069077]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.315	g	PMID[33069077]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	8.95	cm	PMID[33069077]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	27.4	%	PMID[20673726]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	31.6	%	PMID[19090767]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	FC	=	1.5	n.a.	PMID[19090767]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	38.0	%	PMID[20673726]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Homo sapiens	Plasma	Cmax	=	1.4	nM	PMID[24593257]
Homo sapiens	Plasma	Cmax	=	0.13	nM	PMID[24593257]
Homo sapiens	Plasma	Cmax	=	0.14	nM	PMID[24593257]
Homo sapiens	Plasma	Cmax	=	0.07	nM	PMID[24593257]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Artemia	LD50	=	66.9	uM	PMID[16872155]
-	Artemia	LD50	=	67.0	uM	PMID[12932126]
-	Mus musculus	LD50	=	763.5	mg.kg-1	DOI[10.1007/s00044-011-9651-z]

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 NPC296482 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	33027
0.1-0.2	15816
0.2-0.3	979
0.3-0.4	21
0.4-0.5	1
0.5-0.6	5
0.6-0.7	2
0.7-0.8	0
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9825	High Similarity	NPC53069
0.8833	High Similarity	NPC96405
0.8667	High Similarity	NPC171409
0.8475	Intermediate Similarity	NPC36229
0.8387	Intermediate Similarity	NPC202768
0.8305	Intermediate Similarity	NPC16452
0.7188	Intermediate Similarity	NPC313189
0.697	Remote Similarity	NPC202605
0.6615	Remote Similarity	NPC135549
0.5909	Remote Similarity	NPC607600
0.589	Remote Similarity	NPC481435
0.5758	Remote Similarity	NPC4071
0.5571	Remote Similarity	NPC31930
0.5342	Remote Similarity	NPC112206

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC296482 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6207
0.1-0.2	2907
0.2-0.3	34
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	NPD3815	Phase 1
0.9825	High Similarity	NPD3816	Phase 3

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