NPASS Compound

Natural Product: NPC30102

Natural Product ID	NPC30102
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Artesunate
IUPAC Name	n.a.
Synonyms	Arsumax; Artesunate
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL361497
PubChem CID	6917864
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001550] Sesquiterpenoids [CHEMONTID:0002440] Artemisinins

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 55 58 0 0 0 0 0 0 0 0999 V2000 -4.5506 -1.2484 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0324 -1.2790 -0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5004 -2.4265 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 -2.2575 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -1.1658 0.5277 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6923 -1.6779 -0.5205 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0711 -2.5826 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 -0.5269 -1.2089 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1058 0.2947 -0.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 0.4706 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -0.1599 -1.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 1.3092 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 0.6238 1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9465 -0.4183 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1458 -0.6630 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 -1.1326 2.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 0.2221 -1.8449 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 0.5406 -1.2582 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9838 0.0846 0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5127 -0.0257 0.2877 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1836 1.1974 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 2.4555 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 2.6309 -0.3077 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8507 4.0841 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 1.9235 -1.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 2.1534 0.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 1.0737 1.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9603 -0.8559 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9582 -2.2218 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8447 -0.5199 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 -1.4451 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5808 -3.3429 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 -2.6290 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 -3.2206 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -2.2112 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 -0.9526 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 -2.2719 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -3.4956 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -2.9546 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -2.0786 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -0.9822 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1071 1.7647 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 2.1860 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 0.2775 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6078 1.4163 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5573 -1.5315 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 0.0975 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 -0.0672 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 1.1943 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 1.1449 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 2.4821 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 3.3112 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 4.5929 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 4.2696 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 4.5437 -1.2563 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 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 8 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 23 26 1 0 26 27 1 0 20 2 1 0 19 5 1 0 25 18 1 0 19 27 1 1 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 6 3 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 5 36 1 1 6 37 1 1 7 38 1 0 7 39 1 0 7 40 1 0 8 41 1 6 12 42 1 0 12 43 1 0 13 44 1 0 13 45 1 0 16 46 1 0 18 47 1 6 20 48 1 1 21 49 1 0 21 50 1 0 22 51 1 0 22 52 1 0 24 53 1 0 24 54 1 0 24 55 1 0 M END

Standard InCHIKey	FIHJKUPKCHIPAT-AHIGJZGOSA-N
Standard InCHI	InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1
SMILES	C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@H]3[C@]42[C@H]1CC[C@](C)(O3)OO4

Calculated Properties

Physi-Chem Properties

Molecular Weight:	384.18	Volume:	368.003 ? Van der Waals volume.
Dense:	1.044	LogP:	1.203 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.61 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.526 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	5.0	Rigid Bonds:	21.0
TPSA:	100.52 ? Topological Polar Surface Area.	H-Bond Acceptor:	8.0
H-Bond Donor:	1.0	Rings:	5.0
Heavy Atoms:	8.0

MedChem Properties

QED Drug-Likeness Score:	0.583	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.668	Fsp³:	0.895
MCE-18:	95.333 ? 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:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.126	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.014 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.321	Promiscuous compounds:	0.627

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.414	MDCK Permeability:	-5.004
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
PAMPA:	0.975 ? 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):	0.005
20% Bioavailability (F20%):	0.03	30% Bioavailability (F30%):	0.094
50% Bioavailability (F50%):	0.151

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	MRP1:	0.409
Plasma Protein Binding (PPB):	72.445%	Volume Distribution (VD):	0.983
Fu:	11.971% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
OATP1B3 inhibitor:	0.988	BCRP inhibitor:	0.001
BSEP inhibitor:	0.678

ADMET: Metabolism

CYP1A2-inhibitor:	0.005	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.329	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.122	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.224
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.005
HLM stability:	0.699 ? 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):

4.718

Half-life (T1/2):

1.469

ADMET: Toxicity

hERG Blockers:	0.047	hERG Blockers (10um):	0.159
Human Hepatotoxicity (H-HT):	0.669	Drug-induced Liver Injury (DILI):	0.891
AMES Toxicity:	0.778	Rat Oral Acute Toxicity:	0.498
Maximum Recommended Daily Dose:	0.358	Skin Sensitization:	1.0
Carcinogencity:	0.176	Eye Corrosion:	0.003
Eye Irritation:	0.283	Respiratory Toxicity:	0.063
Drug-induced Neurotoxicity:	0.317	Ototoxicity:	0.849
Hematotoxicity:	0.477	Drug-induced Nephrotoxicity:	0.629
Genotoxicity:	0.905	RPMI-8226 Immunitoxicity:	0.32
A549 Cytotoxicity:	0.004	Hek293 Cytotoxicity:	0.085
BCF:	0.485 ? 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:	3.194 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.706 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.995 ? 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
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[ 21030913]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	flower	n.a.	DOI[10.1007/s11418-006-0112-9]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	stem	n.a.	DOI[10.1007/s11418-006-0112-9]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	leaf	n.a.	DOI[10.1007/s11418-006-0112-9]
NPO448	Millettia usaramensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26651537]
NPO40074	Cleistochlamys kirkii	Species	Annonaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[28001067]
NPO40120	Eremophila microtheca	Species	Scrophulariaceae	Eukaryota	Aerial Parts	n.a.	n.a.	PMID[28774427]
NPO40135	Flindersia pimenteliana	Species	Rutaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[29236492]
NPO40943	Tedania brasiliensis	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[29297684]
NPO40120	Eremophila microtheca	Species	Scrophulariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29533611]
NPO40089	Corymbia torelliana	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29969262]
NPO40003	Acronychia pubescens	Species	Rutaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30865443]
NPO40256	Orthoscuticella ventricosa	Species	Catenicellidae	Eukaryota	n.a.	n.a.	n.a.	PMID[31961680]
NPO41040	Sphaerocoryne gracilis ssp. gracilis	Strain	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32067457]
NPO40373	Tephrosia rhodesica	Species	Fabaceae	Eukaryota	Roots	n.a.	n.a.	PMID[32790306]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6387056]
NPO40074	Cleistochlamys kirkii	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO448	Millettia usaramensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40089	Corymbia torelliana	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40943	Tedania brasiliensis	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40135	Flindersia pimenteliana	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40120	Eremophila microtheca	Species	Scrophulariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO448	Millettia usaramensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO448	Millettia usaramensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10506	Artemisia apiacea	Species	Asteraceae	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
Inhibition	21
Activity	102
IC50	334
AC50	72
ED50	25
ED90	17
CD50	2
CD90	2
Ratio IC50	23
MSD	4
Ratio	1
ED99	1
TIME	4
EC50	36
EC90	1
MCD	1
Hepatotoxicity (acute)	1
GI	7
MST	2
Inhibition index	1
Hit score	1
TGI	1
Growth Rate	27
IC99	1
MIC	1
ED100	2
IC90	1
Hepatotoxicity (moderate)	2
Hepatotoxicity (granulomatous hepatitis)	1
Hepatotoxicity (benign tumour)	1
CC50	2
TC50	1
Reduction	3
Survival	30
Selectivity index	2
MTD	1

Activity Type	# Activity
Individual protein	77
Cell line	132
Single protein	5
Organism	480
Subcellular	1
Unchecked	4
Protein complex	1
Macromolecule	1
Non-molecular	19
Others	14

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1249	Individual protein	Canalicular multispecific organic anion transporter 2	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT1028	Individual protein	Multidrug resistance-associated protein 4	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT1788	Individual protein	Alpha-1a adrenergic 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]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1410	Individual protein	GABA receptor alpha-1 subunit	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2879	Individual protein	Equilibrative nucleoside transporter 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT247	Individual protein	Endothelin receptor ET-A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1163	Individual protein	Glutamate (NMDA) receptor subunit zeta 1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1647	Individual protein	Vasopressin V2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1464	Individual protein	Phosphodiesterase 4D	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2719	Individual protein	Voltage-gated L-type calcium channel alpha-1C subunit	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT5301	Individual protein	Motilin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	4.77	%	PMID[23062825]
NPT983	Protein complex	Nuclear factor NF-kappa-B complex	Homo sapiens	Activity	=	35.4	%	PMID[25074847]
NPT612	Individual protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	27.12	%	DOI[10.6019/CHEMBL4495564]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	4.084	%	DOI[10.6019/CHEMBL4495564]
NPT24752	Macromolecule	Hemozoin	Plasmodium falciparum	IC50	>	1000000.0	nM	PMID[33620219]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4729	Individual protein	Cholecystokinin B receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT29430	Single protein	Neuronal acetylcholine receptor protein alpha-4 subunit	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-29.84	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	2.09	%	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]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-5.55	%	PMID[23062825]
NPT5975	Individual protein	Cyclooxygenase-1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT28814	Single protein	Ghrelin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT543	Individual protein	Pregnane X receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT425	Individual protein	Serotonin 3a (5-HT3a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2246	Cell line	T-cells	n.a.	IC50	=	4580.0	nM	PMID[15999998]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	1800.0	nM	PMID[24561670]
NPT2251	Cell line	ADR5000 cell line	n.a.	IC50	=	1200.0	nM	PMID[20527917]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	2900.0	nM	PMID[21155593]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	12700.0	nM	PMID[21155593]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Ratio IC50	=	0.67	n.a.	PMID[22884578]
NPT171	Cell line	MRC5	Homo sapiens	Ratio IC50	=	2.0	n.a.	PMID[23013253]
NPT171	Cell line	MRC5	Homo sapiens	IC50	=	6800.0	nM	PMID[23013253]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	3200.0	nM	PMID[23013253]
NPT839	Cell line	L6	Rattus norvegicus	IC50	=	1500.0	nM	PMID[23013253]
NPT1086	Cell line	SK-HEP1	Homo sapiens	IC50	=	10000.0	nM	PMID[23685181]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	20000.0	nM	PMID[23685181]
NPT2257	Cell line	MCF-10A	Homo sapiens	Ratio IC50	=	2.7	n.a.	PMID[23790541]
NPT2257	Cell line	MCF-10A	Homo sapiens	Ratio IC50	=	0.46	n.a.	PMID[23790541]
NPT2257	Cell line	MCF-10A	Homo sapiens	IC50	=	21000.0	nM	PMID[23790541]
NPT845	Cell line	BT-474	Homo sapiens	IC50	=	7800.0	nM	PMID[23790541]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	46000.0	nM	PMID[23790541]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	2000.0	nM	PMID[24148834]
NPT839	Cell line	L6	Rattus norvegicus	IC50	=	24000.0	nM	PMID[25195945]
NPT83	Cell line	MCF7	Homo sapiens	Inhibition	=	40.21	%	PMID[25453788]
NPT171	Cell line	MRC5	Homo sapiens	IC50	=	36000.0	nM	PMID[25089179]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	70.0	nM	PMID[26260339]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Ratio IC50	=	2.71	n.a.	PMID[26260339]
NPT111	Cell line	K562	Homo sapiens	Ratio IC50	=	1.042	n.a.	PMID[26615886]
NPT111	Cell line	K562	Homo sapiens	IC50	=	5999.0	nM	PMID[26615886]
NPT737	Cell line	HUVEC	Homo sapiens	IC50	=	1092.0	nM	PMID[26615886]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	19014.0	nM	PMID[26615886]
NPT81	Cell line	A549	Homo sapiens	IC50	=	15921.0	nM	PMID[26615886]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	22240.0	nM	PMID[26615886]
NPT71	Cell line	HEK293	Homo sapiens	Activity	=	73.0	%	PMID[26651537]
NPT71	Cell line	HEK293	Homo sapiens	GI	=	75.0	%	PMID[28001067]
NPT71	Cell line	HEK293	Homo sapiens	GI	=	94.0	%	PMID[28400231]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	10000.0	nM	PMID[28774427]
NPT71	Cell line	HEK293	Homo sapiens	GI	=	91.0	%	PMID[29533611]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	7700.0	nM	PMID[28882481]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	6500.0	nM	PMID[28882481]
NPT404	Cell line	CCRF-CEM	Homo sapiens	EC50	=	69.0	nM	PMID[29887512]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	7000.0	nM	PMID[29236492]
NPT404	Cell line	CCRF-CEM	Homo sapiens	EC50	=	400.0	nM	PMID[29937978]
NPT71	Cell line	HEK293	Homo sapiens	Activity	=	94.0	%	PMID[29969262]
NPT839	Cell line	L6	Rattus norvegicus	IC50	=	6630.0	nM	PMID[28988153]
NPT83	Cell line	MCF7	Homo sapiens	EC50	=	4210.0	nM	PMID[30429957]
NPT2245	Cell line	SiHa	Homo sapiens	EC50	>	30000.0	nM	PMID[30429957]
NPT165	Cell line	HeLa	Homo sapiens	EC50	=	12030.0	nM	PMID[30429957]
NPT396	Cell line	T47D	Homo sapiens	EC50	=	2220.0	nM	PMID[30429957]
NPT2473	Cell line	MDA-MB-361	Homo sapiens	EC50	=	2270.0	nM	PMID[30429957]
NPT82	Cell line	MDA-MB-231	Homo sapiens	EC50	=	10040.0	nM	PMID[30429957]
NPT2277	Cell line	C-33-A	Homo sapiens	EC50	=	1830.0	nM	PMID[30429957]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	38710.0	nM	PMID[30837097]
NPT81	Cell line	A549	Homo sapiens	IC50	=	50680.0	nM	PMID[30837097]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	39930.0	nM	PMID[30837097]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	75690.0	nM	PMID[30837097]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	59400.0	nM	PMID[31546197]
NPT91	Cell line	KB	Homo sapiens	IC50	=	78500.0	nM	PMID[31546197]
NPT2316	Cell line	CFPAC-1	Homo sapiens	Activity	<	0.4	g	PMID[31784199]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	<	0.4	g	PMID[31784199]
NPT2316	Cell line	CFPAC-1	Homo sapiens	Activity	<	10.0	%	PMID[31784199]
NPT461	Cell line	PANC-1	Homo sapiens	Activity	<	10.0	%	PMID[31784199]
NPT2351	Cell line	MG-63	Homo sapiens	Activity	<	0.5	g	PMID[31784199]
NPT1045	Cell line	U2OS	Homo sapiens	Activity	<	25.0	%	PMID[31784199]
NPT2351	Cell line	MG-63	Homo sapiens	Activity	<	25.0	%	PMID[31784199]
NPT5265	Cell line	Y79	Homo sapiens	Activity	=	80.0	%	PMID[31784199]
NPT3140	Cell line	MGC-803	Homo sapiens	Activity	<	20.0	%	PMID[31784199]
NPT2511	Cell line	HGC-27	Homo sapiens	Activity	<	20.0	%	PMID[31784199]
NPT547	Cell line	BGC-823	Homo sapiens	Activity	<	20.0	%	PMID[31784199]
NPT1357	Cell line	H22	Mus musculus	TGI	=	49.1	%	PMID[31784199]
NPT71	Cell line	HEK293	Homo sapiens	GI	=	42.3	%	PMID[30537832]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	890.0	nM	PMID[31494469]
NPT71	Cell line	HEK293	Homo sapiens	GI	=	62.5	%	PMID[30865443]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	267000.0	nM	PMID[33158577]
NPT659	Cell line	SMMC-7721	Homo sapiens	IC50	=	72300.0	nM	PMID[33691167]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	47000.0	nM	PMID[33691167]
NPT377	Cell line	OVCAR-3	Homo sapiens	IC50	=	67300.0	nM	PMID[33691167]
NPT81	Cell line	A549	Homo sapiens	IC50	=	5400.0	nM	PMID[33691167]
NPT1505	Cell line	J82	Homo sapiens	IC50	=	75700.0	nM	PMID[33691167]
NPT737	Cell line	HUVEC	Homo sapiens	IC50	=	86100.0	nM	PMID[33691167]
NPT71	Cell line	HEK293	Homo sapiens	Activity	=	20.0	%	PMID[37610242]
NPT71	Cell line	HEK293	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[37171174]
NPT2615	Cell line	HEK-293T	Homo sapiens	Growth Rate	=	-0.23	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT2615	Cell line	HEK-293T	Homo sapiens	Growth Rate	=	-0.1	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT2615	Cell line	HEK-293T	Homo sapiens	Growth Rate	=	0.58	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT306	Cell line	PC-3	Homo sapiens	Activity	>	95.0	%	PMID[36459083]
NPT1045	Cell line	U2OS	Homo sapiens	Growth Rate	=	0.86	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT1045	Cell line	U2OS	Homo sapiens	Growth Rate	=	0.12	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT1045	Cell line	U2OS	Homo sapiens	Growth Rate	=	0.85	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	11300.0	nM	PMID[31945642]
NPT2615	Cell line	HEK-293T	Homo sapiens	Growth Rate	=	-0.07	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	500.0	nM	PMID[31945642]
NPT1045	Cell line	U2OS	Homo sapiens	Growth Rate	=	0.75	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT2615	Cell line	HEK-293T	Homo sapiens	Growth Rate	=	-0.16	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT91	Cell line	KB	Homo sapiens	IC50	=	78500.0	nM	PMID[31945642]
NPT2615	Cell line	HEK-293T	Homo sapiens	Growth Rate	=	-0.18	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT1045	Cell line	U2OS	Homo sapiens	Growth Rate	=	0.72	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT2615	Cell line	HEK-293T	Homo sapiens	Growth Rate	=	-0.08	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT1045	Cell line	U2OS	Homo sapiens	Growth Rate	=	0.07	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT2615	Cell line	HEK-293T	Homo sapiens	Growth Rate	=	0.56	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT1045	Cell line	U2OS	Homo sapiens	Growth Rate	=	0.81	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT1045	Cell line	U2OS	Homo sapiens	Growth Rate	=	0.66	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT1045	Cell line	U2OS	Homo sapiens	Growth Rate	=	0.98	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	59400.0	nM	PMID[31945642]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	7100.0	nM	PMID[31945642]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	7100.0	nM	PMID[31945642]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	7100.0	nM	PMID[27010926]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	7100.0	nM	PMID[27010926]
NPT1229	Cell line	Huh-7	Homo sapiens	CC50	>	100.0	ug.mL-1	PMID[36306538]
NPT859	Cell line	HFF	Homo sapiens	TC50	=	717.0	uM	PMID[27010926]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.0002	ug.mL-1	PMID[15050646]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.0006	ug.mL-1	PMID[15050646]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	ED50	=	0.2	ng ml-1	PMID[12383020]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	ED50	=	0.6	ng ml-1	PMID[12383020]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.0013	ug.mL-1	PMID[16931006]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.0016	ug.mL-1	PMID[19962893]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4.2	nM	PMID[23489135]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.3	nM	PMID[18260613]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.6	nM	PMID[17242150]
NPT2248	Organism	Plasmodium vinckei petteri	Plasmodium vinckei petteri	ED50	=	2.5	mg/kg/day	PMID[17242150]
NPT2248	Organism	Plasmodium vinckei petteri	Plasmodium vinckei petteri	ED90	=	8.0	mg/kg/day	PMID[17242150]
NPT2248	Organism	Plasmodium vinckei petteri	Plasmodium vinckei petteri	ED50	=	0.3	mg/kg/day	PMID[17242150]
NPT2248	Organism	Plasmodium vinckei petteri	Plasmodium vinckei petteri	ED90	=	0.8	mg/kg/day	PMID[17242150]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	72.0	nM	PMID[17242150]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	108.0	nM	PMID[17242150]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	6.0	nM	PMID[17242150]
NPT2248	Organism	Plasmodium vinckei petteri	Plasmodium vinckei petteri	CD50	=	19.0	mg/kg/day	PMID[17242150]
NPT2248	Organism	Plasmodium vinckei petteri	Plasmodium vinckei petteri	CD90	=	28.0	mg/kg/day	PMID[17242150]
NPT2248	Organism	Plasmodium vinckei petteri	Plasmodium vinckei petteri	CD50	=	2.5	mg/kg/day	PMID[17242150]
NPT2248	Organism	Plasmodium vinckei petteri	Plasmodium vinckei petteri	CD90	=	7.5	mg/kg/day	PMID[17242150]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1700.0	nM	PMID[19908867]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2000.0	nM	PMID[19908867]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2100.0	nM	PMID[19908867]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2400.0	nM	PMID[19908867]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.8	nM	PMID[19908867]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.7	nM	PMID[19908867]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.0	nM	PMID[19908867]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.0	nM	PMID[25195945]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.9	nM	PMID[19908867]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.8	nM	PMID[19908867]
NPT433	Subcellular	Liver microsomes	Homo sapiens	Ratio	=	0.43	n.a.	PMID[19962893]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3000.0	nM	PMID[20185316]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	TIME	=	336.0	hr	PMID[20160056]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	TIME	=	360.0	hr	PMID[20160056]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	TIME	=	144.0	hr	PMID[20160056]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	TIME	=	192.0	hr	PMID[20160056]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	1.2	nM	PMID[18180357]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	0.83	nM	PMID[18180357]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	1.6	nM	PMID[18180357]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	1.39	nM	PMID[18180357]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	1.61	nM	PMID[18180357]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	0.86	nM	PMID[18180357]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	8.0	nM	PMID[18443130]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	8.0	nM	PMID[23837878]
NPT2253	Organism	Echinococcus multilocularis	Echinococcus multilocularis	Activity	=	4.6	g	PMID[18625777]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	1.29	nM	PMID[19104023]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	ED90	=	12.9	mg Kg-1	PMID[19596869]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	ED90	=	12.7	mg Kg-1	PMID[21696174]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	ED90	<	20.0	mg Kg-1	PMID[19596869]
NPT2255	Organism	Toxoplasma gondii RH	Toxoplasma gondii RH	EC50	=	213.0	nM	PMID[19635951]
NPT2255	Organism	Toxoplasma gondii RH	Toxoplasma gondii RH	EC90	=	0.368	uM	PMID[19635951]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	1.27	nM	PMID[20876370]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.68	nM	PMID[20876370]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	1.03	nM	PMID[20876370]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.3	nM	PMID[20547797]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	13.5	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	14.9	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	23.6	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	26.2	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	14.2	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	12.1	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	16.0	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	13.3	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	12.4	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	21.3	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	26.6	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	16.8	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	26.5	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	27.7	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	24.3	nM	PMID[20566762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.92	nM	PMID[21135175]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	0.74	nM	PMID[21135175]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.88	nM	PMID[21135175]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.19	nM	PMID[21135175]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	0.75	nM	PMID[21135175]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	0.39	nM	PMID[21135175]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4.0	nM	PMID[21966980]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Ratio IC50	=	0.5418	n.a.	PMID[22459876]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	5.3	nM	PMID[22459876]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	19.0	nM	PMID[23837878]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.5	nM	PMID[25089179]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	17.0	nM	DOI[10.1007/s00044-010-9323-4]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	=	92.0	%	PMID[23489135]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2300.0	nM	PMID[23286240]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	ED50	=	6.2	mg/kg/day	PMID[23587422]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.002	ug.mL-1	PMID[23835293]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	31.2	nM	PMID[24354322]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Inhibition	=	50.0	%	PMID[23927658]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.2	nM	PMID[23927763]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.43	nM	PMID[23927763]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Ratio IC50	=	8.75	n.a.	PMID[24468411]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	46.0	nM	PMID[24468411]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	6.3	nM	PMID[24354322]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	8.1	nM	PMID[24602791]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	5.71	nM	PMID[25461309]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	=	90.0	%	PMID[25633870]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	11.0	nM	PMID[25544689]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Ratio IC50	=	2.2	n.a.	PMID[25544689]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	10.0	nM	PMID[25747499]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4.1	nM	PMID[25747499]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	<	0.39	ug.mL-1	PMID[25920564]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	ED50	=	1.7	mg.kg-1	PMID[25089179]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	<	5.2	nM	PMID[26174655]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Ratio IC50	=	4.6	n.a.	PMID[26174655]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	1.76	nM	PMID[26295174]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.443	nM	PMID[26651537]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.9	nM	PMID[26807544]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.3	nM	PMID[26807544]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	6.77	nM	PMID[27210430]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	8.0	nM	PMID[28080063]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	6.0	nM	PMID[28080063]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	3.0	nM	PMID[28080063]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Ratio IC50	=	1.38	n.a.	PMID[26114811]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	17.4	nM	PMID[26114811]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	12.6	nM	PMID[26114811]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.44	nM	PMID[28001067]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.48	nM	PMID[28001067]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.67	nM	PMID[28400231]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.0	nM	PMID[28400231]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	5.6	nM	PMID[29185748]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	14.3	nM	PMID[29185748]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	7.7	nM	PMID[29185748]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Ratio IC50	=	2.6	n.a.	PMID[29185748]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Ratio IC50	=	1.4	n.a.	PMID[29185748]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	9.3	nM	PMID[28012840]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	ED90	=	10.0	mg kg-1	PMID[29779669]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	9.7	nM	PMID[30878832]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	<	5200.0	nM	PMID[29309141]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	<	5202.0	nM	PMID[29454189]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	15.0	nM	PMID[29454189]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	8.2	nM	PMID[29937978]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.6	nM	PMID[28012840]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.5	nM	PMID[28988153]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	9.41	nM	PMID[30391094]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	8.9	nM	PMID[30429957]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition index	=	0.4807	n.a.	DOI[10.1101/2020.04.03.023846]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	2.39	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	0.2142	n.a.	DOI[10.1101/2020.04.21.054387]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	194.0	nM	PMID[30256636]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.64	nM	PMID[31803400]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.0022	ug.mL-1	PMID[30429978]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.00093	ug.mL-1	PMID[30429978]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	22.8	nM	PMID[31938463]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.26	nM	PMID[31938463]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.4	nM	PMID[31938463]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	63.0	nM	PMID[31938463]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	259.0	nM	PMID[31938463]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.2	nM	PMID[18268087]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.4	nM	PMID[31938463]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.7	nM	PMID[31938463]
NPT2248	Organism	Plasmodium vinckei petteri	Plasmodium vinckei petteri	ED50	=	1.2	mg.kg-1	PMID[31255483]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	9.8	nM	PMID[31301563]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.9	nM	PMID[30715882]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	7.0	nM	PMID[31015908]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	5.0	nM	PMID[30655961]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	5.1	nM	PMID[30530192]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4.6	nM	PMID[30530192]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	30.0	nM	PMID[31566384]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	>	10000.0	nM	PMID[31566384]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	13.0	nM	PMID[31097988]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.1	nM	PMID[30715882]
NPT2252	Organism	Plasmodium vivax	Plasmodium vivax	IC50	=	3.3	nM	PMID[30715882]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.02	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	2.55	%	DOI[10.6019/CHEMBL4495565]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.3	nM	PMID[31961680]
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]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	9.0	nM	PMID[33158577]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	8000.0	nM	PMID[33610028]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	2.0	nM	PMID[33610028]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	24.0	nM	PMID[33610028]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.0	nM	PMID[37171174]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.4	nM	PMID[37610242]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.0	nM	PMID[34437804]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	7100.0	nM	PMID[27010926]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.4	nM	PMID[33333397]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.0	nM	PMID[34437804]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	<	5.2	nM	PMID[33989911]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	8.49	nM	PMID[37236020]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC99	=	19.5	nM	PMID[33989911]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	n.a.	n.a.	n.a.	PMID[33759519]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	0.81	nM	PMID[37236020]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	n.a.	n.a.	n.a.	PMID[33989911]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	6.0	nM	PMID[34437804]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	=	100.0	%	PMID[33989911]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	ED90	=	11.1	mg kg-1	PMID[37236020]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	ED50	=	5.5	mg.kg-1	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	9.7	nM	PMID[29656203]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	15.0	nM	PMID[37163950]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	7100.0	nM	PMID[31945642]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.3	nM	PMID[34058708]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	300000.0	nM	PMID[33989911]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.0	nM	PMID[33508479]
NPT28571	Cell line	Leukemia cell	Homo sapiens	IC50	=	6887.0	nM	PMID[31945642]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	8.9	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.0012	ug.mL-1	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.0015	ug.mL-1	PMID[33508479]
NPT2248	Organism	Plasmodium vinckei petteri	Plasmodium vinckei petteri	ED100	=	32.0	mg/kg/day	PMID[33989911]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.34	nM	PMID[33989911]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	20340.0	nM	PMID[33445154]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC90	=	6.46	nM	PMID[33989911]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	=	28.0	%	PMID[33989911]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	<	5202.0	nM	PMID[37163950]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	=	89.0	%	PMID[33989911]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.3	nM	PMID[36306538]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	1.4	n.a.	PMID[34058708]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.6	nM	PMID[34437804]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	18.43	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4.0	nM	PMID[34437804]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.9	nM	PMID[34058708]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	989.0	nM	PMID[15999998]
NPT2256	Organism	Plasmodium malariae	Plasmodium malariae	IC50	=	2.84	nM	PMID[20937779]
NPT2256	Organism	Plasmodium malariae	Plasmodium malariae	IC50	=	1.77	nM	PMID[20937779]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1.28	nM	PMID[20937779]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1.16	nM	PMID[20937779]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	5.9	mg.kg-1	PMID[21517059]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1200.0	nM	PMID[22884578]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	10000.0	nM	PMID[23685181]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	38800.0	nM	PMID[24148834]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	=	5.0	nM	PMID[25544689]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	<	5.2	nM	PMID[25316314]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	=	0.0028	ug.mL-1	DOI[10.1039/C3MD00310H]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	6.7	%	PMID[15646539]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	=	20.0	nM	DOI[10.1039/C3MD20377H]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	=	4.0	nM	DOI[10.1039/C5MD00343A]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	=	3.8	nM	PMID[24904967]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	=	12.0	nM	PMID[25488841]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	=	3.0	nM	PMID[26502160]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	55.0	%	PMID[25074847]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	38.8	%	PMID[25074847]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	=	5.2	nM	PMID[25316314]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	=	44.0	nM	PMID[25195945]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	=	24.2	nM	PMID[26174655]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	190.0	nM	PMID[26260339]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	=	4.4	nM	PMID[26142491]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	16.93	%	PMID[26615886]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	6256.0	nM	PMID[26615886]
NPT2258	Organism	Plasmodium falciparum NF54	Plasmodium falciparum NF54	IC50	=	7.88	nM	PMID[27210430]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	100000.0	nM	PMID[27448920]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	>	40000.0	nM	PMID[33091297]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	12100.0	nM	PMID[32795626]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	9440.0	nM	PMID[32795626]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	13000.0	nM	PMID[32795626]
NPT20	Organism	Candida albicans	Candida albicans	Activity	n.a.	n.a.	n.a.	PMID[34243044]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	96.9	%	PMID[34243044]
NPT28671	Cell line	ADR5000 cell line	Homo sapiens	EC50	=	500.0	nM	PMID[29656203]
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	42.9	%	PMID[34243044]
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]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	65.0	%	PMID[16931006]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Inhibition	=	100.0	%	PMID[19957999]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED50	=	3.23	mg.kg-1	PMID[19957999]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Inhibition	=	98.0	%	PMID[19957999]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	MSD	=	8.0	day	PMID[19957999]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED90	>	10.0	mg/kg	PMID[19957999]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	67.0	%	PMID[19962893]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	70.0	%	PMID[20813948]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	0.0	%	PMID[20350951]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	99.0	%	PMID[26502160]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	96.0	%	PMID[20568778]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	98.0	%	PMID[22524250]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	95.6	%	PMID[22524250]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	89.0	%	PMID[21644570]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	97.0	%	PMID[21644570]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED50	=	6.2	mg.kg-1	PMID[20813948]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED99	=	135.0	mg kg-1	PMID[20813948]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	92.0	%	PMID[20813948]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	98.7	%	PMID[20350951]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED90	=	20.5	mg kg-1	PMID[20350951]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED50	=	5.9	mg.kg-1	PMID[20350951]
NPT2254	Organism	Schistosoma mansoni	Schistosoma mansoni	Activity	=	100.0	%	PMID[19596887]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED50	=	0.55	mg.kg-1	PMID[22182577]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	MCD	=	6.8	mg kg-1	PMID[22182577]
NPT2254	Organism	Schistosoma mansoni	Schistosoma mansoni	IC50	=	38700.0	nM	PMID[23013253]
NPT2254	Organism	Schistosoma mansoni	Schistosoma mansoni	IC50	=	4970.0	nM	PMID[23013253]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED50	=	1.6	mg.kg-1	PMID[24148834]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Inhibition	=	99.7	%	PMID[24148834]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Inhibition	=	95.2	%	PMID[24148834]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Inhibition	=	62.4	%	PMID[24148834]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Inhibition	=	38.5	%	PMID[24148834]
NPT757	Organism	Plasmodium falciparum 3D7	Plasmodium falciparum 3D7	IC50	=	1.6	nM	PMID[24148834]
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	IC50	=	2300.0	nM	PMID[24549242]
NPT757	Organism	Plasmodium falciparum 3D7	Plasmodium falciparum 3D7	IC50	=	0.82	nM	PMID[24561670]
NPT757	Organism	Plasmodium falciparum 3D7	Plasmodium falciparum 3D7	IC50	=	1.9	nM	PMID[25195945]
NPT757	Organism	Plasmodium falciparum 3D7	Plasmodium falciparum 3D7	IC50	=	4.0	nM	PMID[25461309]
NPT757	Organism	Plasmodium falciparum 3D7	Plasmodium falciparum 3D7	IC50	=	4.2	nM	PMID[25747499]
NPT757	Organism	Plasmodium falciparum 3D7	Plasmodium falciparum 3D7	IC50	=	9.0	nM	PMID[26260339]
NPT2262	Organism	Human herpesvirus 5 strain AD169	Human herpesvirus 5 strain AD169	IC50	=	3800.0	nM	PMID[26260339]
NPT757	Organism	Plasmodium falciparum 3D7	Plasmodium falciparum 3D7	EC50	=	1.97	nM	PMID[26295174]
NPT757	Organism	Plasmodium falciparum 3D7	Plasmodium falciparum 3D7	ED90	=	11.1	mg kg-1	PMID[26502160]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	MSD	=	10.0	day	PMID[24568587]
NPT757	Organism	Plasmodium falciparum 3D7	Plasmodium falciparum 3D7	IC50	=	0.5	nM	PMID[26651537]
NPT757	Organism	Plasmodium falciparum 3D7	Plasmodium falciparum 3D7	IC50	=	2.1	nM	PMID[26807544]
NPT2263	Organism	Schistosoma japonicum	Schistosoma japonicum	Activity	=	72.4	%	PMID[26856921]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	MST	=	10.0	day	PMID[28653845]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	99.09	%	PMID[29779669]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	6.8	%	PMID[29779669]
NPT21742	Cell line	L02	Homo sapiens	IC50	=	72170.0	nM	PMID[30837097]
NPT23813	Cell line	WM 266-4	Homo sapiens	IC50	=	8460.0	nM	PMID[31494469]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED50	=	0.1	mg.kg-1	PMID[32687714]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	94.2	%	PMID[38421618]
NPT29444	Cell line	Fibroblast	Homo sapiens	Growth Rate	=	-0.42	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	99.0	%	PMID[33666415]
NPT29444	Cell line	Fibroblast	Homo sapiens	Growth Rate	=	0.75	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4096.0	ug.mL-1	PMID[38283226]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	97.7	%	PMID[33508479]
NPT29444	Cell line	Fibroblast	Homo sapiens	Growth Rate	=	-0.31	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT29444	Cell line	Fibroblast	Homo sapiens	Growth Rate	=	-0.06	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	MSD	=	9.0	day	PMID[33666415]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	MST	=	24.0	day	PMID[34124905]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED50	=	6.33	mg/kg/day	PMID[33508479]
NPT29444	Cell line	Fibroblast	Homo sapiens	Growth Rate	=	0.98	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT29444	Cell line	Fibroblast	Homo sapiens	Growth Rate	=	0.22	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT29444	Cell line	Fibroblast	Homo sapiens	Growth Rate	=	0.04	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT29444	Cell line	Fibroblast	Homo sapiens	Growth Rate	=	0.19	n.a.	Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte)
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED50	=	1.37	mg/kg/day	PMID[33759519]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	0.0013	ug.mL-1	PMID[19962893]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	0.0016	ug.mL-1	PMID[16033274]
NPT2247	Organism	Plasmodium yoelii nigeriensis	Plasmodium yoelii nigeriensis	Activity	=	100.0	%	PMID[22216834]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	12800.0	nM	PMID[19250832]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	15000.0	nM	PMID[19250832]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	27500.0	nM	PMID[19250832]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	Ratio IC50	=	1.2	n.a.	PMID[19250832]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	Ratio IC50	=	2.1	n.a.	PMID[19250832]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	2.46	nM	PMID[19811859]
NPT2250	Organism	Fasciola hepatica	Fasciola hepatica	Activity	=	30.0	%	PMID[21802291]
NPT2	Others	Unspecified	n.a.	Inhibition	=	44.0	%	PMID[18268087]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	3.2	nM	PMID[18268087]
NPT2	Others	Unspecified	n.a.	IC50	=	150000.0	nM	PMID[21155593]
NPT2	Others	Unspecified	n.a.	IC50	=	374000.0	nM	PMID[21155593]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	1.0	nM	PMID[21135175]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	3.0	nM	PMID[26322748]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	2.8	nM	PMID[22459876]
NPT2247	Organism	Plasmodium yoelii nigeriensis	Plasmodium yoelii nigeriensis	Activity	=	96.36	%	PMID[22216834]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	0.04	n.a.	PMID[23013253]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	3.4	nM	PMID[23489135]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	EC50	=	3.1	nM	PMID[23587422]
NPT475	Organism	Plasmodium yoelii	Plasmodium yoelii	IC50	<	1000.0	nM	PMID[23927658]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	4.9	nM	DOI[10.1039/C1MD00102G]
NPT2	Others	Unspecified	n.a.	Activity	=	44.4	%	PMID[25074847]
NPT2	Others	Unspecified	n.a.	Activity	=	44.3	%	PMID[25074847]
NPT2	Others	Unspecified	n.a.	Activity	=	56.4	%	PMID[25074847]
NPT2	Others	Unspecified	n.a.	Activity	=	68.8	%	PMID[25074847]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	12391.0	n.a.	PMID[25195945]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.4	n.a.	PMID[27210430]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	700.0	nM	PMID[25791675]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	3.5	nM	PMID[25747499]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	10.0	nM	PMID[25089179]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	4.0	nM	PMID[26502160]
NPT23299	Cell line	K562/Adr	Homo sapiens	Activity	=	7.2	%	PMID[26615886]
NPT23299	Cell line	K562/Adr	Homo sapiens	Activity	=	9.31	%	PMID[26615886]
NPT23299	Cell line	K562/Adr	Homo sapiens	Activity	=	5.97	%	PMID[26615886]
NPT23299	Cell line	K562/Adr	Homo sapiens	Activity	=	77.52	%	PMID[26615886]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	8.97	nM	PMID[27210430]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	0.8	n.a.	PMID[27210430]
NPT2	Others	Unspecified	n.a.	Ratio IC50	>	12690.0	n.a.	PMID[27210430]
NPT475	Organism	Plasmodium yoelii	Plasmodium yoelii	ED50	=	5.0	mg.kg-1	PMID[33508479]
NPT27267	Organism	Plasmodium vinckei	Plasmodium vinckei	ED100	=	100.0	mg/kg/day	PMID[33989911]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.8	mg.kg-1	DOI[10.1039/C1MD00102G]
NPT32	Organism	Mus musculus	Mus musculus	ED90	=	10.5	mg kg-1	PMID[14998331]
NPT32	Organism	Mus musculus	Mus musculus	Reduction	=	90.0	%	PMID[14998331]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	5.4	mg.kg-1	PMID[14998331]
NPT32	Organism	Mus musculus	Mus musculus	ED90	=	15.3	mg kg-1	PMID[14998331]
NPT32	Organism	Mus musculus	Mus musculus	ED90	=	21.0	(mg/kg)/day	PMID[16033274]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.4	(mg/kg)/day	PMID[16033274]
NPT32	Organism	Mus musculus	Mus musculus	ED90	=	13.0	(mg/kg)/day	PMID[16033274]
NPT32	Organism	Mus musculus	Mus musculus	Reduction	=	65.0	%	PMID[16033274]
NPT32	Organism	Mus musculus	Mus musculus	Survival	=	6.8	day	PMID[16033274]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	5.0	(mg/kg)/day	PMID[16033274]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	5.9	(mg/kg)/day	PMID[16033274]
NPT32	Organism	Mus musculus	Mus musculus	CC50	=	32900.0	nM	PMID[15999998]
NPT32	Organism	Mus musculus	Mus musculus	Selectivity index	=	7.0	n.a.	PMID[15999998]
NPT32	Organism	Mus musculus	Mus musculus	Selectivity index	=	33.0	n.a.	PMID[15999998]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	6.8	day	PMID[16931006]
NPT32	Organism	Mus musculus	Mus musculus	Survival	=	9.1	day	PMID[17439113]
NPT32	Organism	Mus musculus	Mus musculus	Survival	=	8.6	day	PMID[17439113]
NPT32	Organism	Mus musculus	Mus musculus	Survival	=	7.3	day	PMID[17439113]
NPT32	Organism	Mus musculus	Mus musculus	Survival	=	7.5	day	PMID[17439113]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.0	%	PMID[20350951]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Survival	=	9.0	day	PMID[23489135]
NPT32	Organism	Mus musculus	Mus musculus	ED90	=	18.0	mg kg-1	DOI[10.1039/C1MD00102G]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	16.1	g	PMID[25453788]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Survival	=	14.0	%	PMID[29879353]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Survival	=	5.0	%	PMID[29879353]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Survival	=	9.2	day	PMID[19924861]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Survival	=	70.0	day	PMID[19962893]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Survival	=	12.2	day	PMID[22524250]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Survival	=	8.1	day	PMID[20568778]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Survival	=	7.0	day	PMID[22524250]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Survival	=	5.8	day	PMID[22524250]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Survival	=	7.3	%	PMID[20813948]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Survival	=	7.2	day	PMID[21644570]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Survival	=	6.7	day	PMID[21644570]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Survival	=	6.5	day	PMID[20813948]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Survival	=	10.0	day	PMID[25633870]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Survival	=	102.6	%	PMID[30344903]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	13.0	%	PMID[29289883]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MTD	=	250.0	mg kg-1	PMID[22182577]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Homo sapiens	n.a.	Fu	=	0.25	n.a.	PMID[18426954]

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 NPC30102 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	22128
0.1-0.2	27325
0.2-0.3	385
0.3-0.4	2
0.4-0.5	7
0.5-0.6	4
0.6-0.7	3
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC128816
1.0	High Similarity	NPC67158
0.8033	Intermediate Similarity	NPC484862
0.6552	Remote Similarity	NPC5209
0.6552	Remote Similarity	NPC51956
0.6552	Remote Similarity	NPC29005
0.5484	Remote Similarity	NPC285480
0.5484	Remote Similarity	NPC30443
0.5484	Remote Similarity	NPC260977
0.5484	Remote Similarity	NPC45256

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC30102 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5645
0.1-0.2	3448
0.2-0.3	47
0.3-0.4	0
0.4-0.5	3
0.5-0.6	2
0.6-0.7	3
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	NPD3669	Phase 4
1.0	High Similarity	NPD3670	Clinical (unspecified phase)
0.661	Remote Similarity	NPD2686	Phase 4
0.661	Remote Similarity	NPD2687	Approved
0.6552	Remote Similarity	NPD2254	Phase 4
0.5484	Remote Similarity	NPD1779	Approved
0.5484	Remote Similarity	NPD1780	Phase 4

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