NPASS Compound

Natural Product: NPC599876

Natural Product ID	NPC599876
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	PTOAARAWEBMLNO-KVQBGUIXSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1619
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 31 33 0 0 0 0 0 0 0 0999 V2000 4.9818 0.8638 0.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 0.1046 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 -1.1997 1.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -1.9142 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -3.6102 1.3165 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -1.3646 0.2572 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -0.0864 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.6582 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 1.8829 -0.2827 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 1.9145 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 0.7008 -0.6628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 0.4256 -1.1012 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0964 -1.0236 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 -0.8573 -1.0411 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0646 -0.4784 -2.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 0.3607 -0.1476 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7855 -0.1737 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 0.8668 2.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 1.1282 -0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 1.8939 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9026 0.3859 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 2.8328 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 0.7361 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 -1.6024 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 -1.5134 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1365 -1.7331 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2952 0.4830 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6536 0.9135 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 -0.7962 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 -0.8222 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 1.0239 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 8 2 1 0 19 12 1 0 11 7 1 0 1 20 1 0 1 21 1 0 10 22 1 0 12 23 1 6 13 24 1 0 13 25 1 0 14 26 1 1 15 27 1 0 16 28 1 6 17 29 1 0 17 30 1 0 18 31 1 0 M END

Standard InCHIKey	PTOAARAWEBMLNO-KVQBGUIXSA-N
Standard InCHI	InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
SMILES	Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	285.06	Volume:	241.867 ? Van der Waals volume.
Dense:	1.179	LogP:	0.079 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.277 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-1.849 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	2.0	Rigid Bonds:	15.0
TPSA:	119.31 ? Topological Polar Surface Area.	H-Bond Acceptor:	8.0
H-Bond Donor:	4.0	Rings:	3.0
Heavy Atoms:	9.0

MedChem Properties

QED Drug-Likeness Score:	0.648	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.623	Fsp³:	0.5
MCE-18:	60.067 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	1	PAINS Alert:	0
Colloidal aggregators:	0.102	Fluc inhibitor:	0.003 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.332 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.014 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.047	Promiscuous compounds:	0.243

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.807	MDCK Permeability:	-5.099
Pgp-inhibitor:	0.001	Pgp-substrate:	0.522
PAMPA:	0.904 ? 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%):	0.004	30% Bioavailability (F30%):	0.012
50% Bioavailability (F50%):	0.038

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.366	MRP1:	0.239
Plasma Protein Binding (PPB):	19.262%	Volume Distribution (VD):	0.964
Fu:	91.882% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.888
OATP1B3 inhibitor:	0.955	BCRP inhibitor:	0.023
BSEP inhibitor:	0.005

ADMET: Metabolism

CYP1A2-inhibitor:	0.038	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.001
CYP2C9-inhibitor:	0.014	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.008
CYP3A4-inhibitor:	0.189	CYP3A4-substrate:	0.76
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.004
HLM stability:	0.022 ? 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):

12.562

Half-life (T1/2):

1.721

ADMET: Toxicity

hERG Blockers:	0.031	hERG Blockers (10um):	0.187
Human Hepatotoxicity (H-HT):	0.888	Drug-induced Liver Injury (DILI):	0.983
AMES Toxicity:	0.918	Rat Oral Acute Toxicity:	0.418
Maximum Recommended Daily Dose:	0.518	Skin Sensitization:	0.911
Carcinogencity:	0.775	Eye Corrosion:	0.0
Eye Irritation:	0.466	Respiratory Toxicity:	0.451
Drug-induced Neurotoxicity:	0.934	Ototoxicity:	0.712
Hematotoxicity:	0.683	Drug-induced Nephrotoxicity:	0.732
Genotoxicity:	0.994	RPMI-8226 Immunitoxicity:	0.195
A549 Cytotoxicity:	0.33	Hek293 Cytotoxicity:	0.357
BCF:	0.086 ? 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:	2.579 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.113 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.126 ? 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
NPO48802	Streptomyces SCSIO 1934	Genus	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]

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	59
Ki	136
IC50	214
AC50	82
Activity	18
Kcat	4
Ratio	4
Inhibition	12
LDH Increase - Number of Reports	1
MIC	7
Alkaline Phosphatase Increase - Activity Score	1
Inhibition index	1
HepSE_hepatic failure	1
DILI_Concern	1
GGT Increase - Activity Score	1
SGPT Increase - Index Value	1
SGOT Increase - Number of Reports	1
HepSE_cholecystitis	1
HepSE_liver fatty	1
HepSE_jaundice	2
Hepatotoxicity (acute)	2
Hepatotoxicity (comment)	1
HepSE_hepatomegaly	1
Alkaline Phosphatase Increase - Number of Reports	1
Composite Activity - Score	1
Alkaline Phosphatase Increase - Index Value	1
SGPT Increase - Number of Reports	1
HepSE_liver function tests abnormal	1
ED50	4
Hepatotoxicity (malignant tumour)	1
HepSE_Combined Scores	1
Hepatotoxicity (mechanism)	1
Composite Activity - Active	1
GGT Increase - Index Value	1
Hit score	1
EC50	2
Ratio IC50	2
SGPT Increase - Activity Score	1
GGT Increase - Number of Reports	1
HepSE_cirrhosis	1
HepSE_bilirubinemia	1
SGOT Increase - Index Value	1
Composite Activity - Marginal	1
SGOT Increase - Activity Score	1
HepSE_cholelithiasis	1
HepSE_hepatic necrosis	1
Hepatotoxicity (benign tumour)	1
Hepatotoxicity (successful reintroduction)	1
Hepatotoxicity (choleostasis)	1
Hepatotoxicity	5
Hepatotoxicity (cirrhosis)	1
Hepatotoxicity (cytolytic)	1
Hepatotoxicity (severe hepatitis)	1
Hepatotoxicity (moderate)	2
Hepatotoxicity (time to onset)	1
Hepatotoxicity (chronic liver disease)	1
Hepatotoxicity (association with vascular disease)	1
DILI positive/negative	1
Hepatotoxicity (animal toxicity known)	1
Hepatotoxicity (steatosis)	1
Hepatotoxicity (granulomatous hepatitis)	1
LDH Increase - Activity Score	1
ID50	2
LDH Increase - Index Value	1
HepSE_liver disease	1
HepSE_elevated liver function tests	1
HepSE_hepatitis	1

Activity Type	# Activity
Individual protein	309
Cell line	79
Single protein	16
Unchecked	112
Organism	22
Protein complex group	2
Phenotype	39
Protein complex	2
Non-molecular	25
Unknown	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT255	Individual protein	Leukotriene C4 synthase	Cavia porcellus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT257	Individual protein	Arachidonate 15-lipoxygenase	Oryctolagus cuniculus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT1315	Individual protein	Adenosine A1 receptor	Rattus norvegicus	Ki	=	7320.0	nM	PMID[7707320]
NPT1028	Individual protein	Multidrug resistance-associated protein 4	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT277	Individual protein	Caspase-1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT301	Individual protein	Vascular endothelial growth factor receptor 1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT266	Individual protein	Muscarinic acetylcholine receptor M5	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	21.7	nM	PubChem BioAssay data set
NPT161	Individual protein	Rap guanine nucleotide exchange factor 4	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT240	Individual protein	Cytochrome P450 2A6	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT301	Individual protein	Vascular endothelial growth factor receptor 1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT245	Individual protein	Dopamine D4 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT241	Individual protein	Cytochrome P450 2E1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT248	Individual protein	Estrogen receptor beta	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT237	Individual protein	Interleukin-8 receptor A	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT208	Individual protein	Cytochrome P450 1A2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT240	Individual protein	Cytochrome P450 2A6	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT293	Individual protein	Serotonin 4 (5-HT4) receptor	Cavia porcellus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT247	Individual protein	Endothelin receptor ET-A	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT294	Individual protein	Serotonin 6 (5-HT6) receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT1464	Individual protein	Phosphodiesterase 4D	Homo sapiens	AC50	=	970.0	nM	PMID[37468498]
NPT260	Individual protein	Melanocortin receptor 5	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT234	Individual protein	C-C chemokine receptor type 2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT247	Individual protein	Endothelin receptor ET-A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT235	Individual protein	C-C chemokine receptor type 4	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT256	Individual protein	Cysteinyl leukotriene receptor 1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT260	Individual protein	Melanocortin receptor 5	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT229	Individual protein	Angiotensin II type 2 (AT-2) receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT255	Individual protein	Leukotriene C4 synthase	Cavia porcellus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT1316	Individual protein	Adenosine A2a receptor	Rattus norvegicus	Ki	=	20400.0	nM	PMID[7707320]
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT289	Individual protein	Serotonin 1b (5-HT1b) receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT296	Individual protein	Sigma opioid receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT1197	Individual protein	Huntingtin	Homo sapiens	Potency	=	4466.8	nM	PubChem BioAssay data set
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT237	Individual protein	Interleukin-8 receptor A	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT182	Individual protein	Protein kinase C alpha	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT300	Individual protein	Thromboxane-A synthase	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT276	Individual protein	Angiotensin-converting enzyme	Oryctolagus cuniculus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT217	Individual protein	Adenosine A2a 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]
NPT297	Individual protein	Neurokinin 1 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT289	Individual protein	Serotonin 1b (5-HT1b) receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT1663	Individual protein	Tyrosine-protein kinase YES	Homo sapiens	Potency	n.a.	79258.6	nM	PubChem BioAssay data set
NPT219	Individual protein	Alpha-1a adrenergic receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT105	Individual protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	125.9	nM	PubChem BioAssay data set
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT229	Individual protein	Angiotensin II type 2 (AT-2) receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT278	Individual protein	Cathepsin G	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT279	Individual protein	Leukocyte elastase	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT236	Individual protein	C-C chemokine receptor type 5	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT298	Individual protein	Neurokinin 2 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT274	Individual protein	Platelet activating factor receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT287	Individual protein	Leukocyte common antigen	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT273	Individual protein	Phosphodiesterase 5A	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT297	Individual protein	Neurokinin 1 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT281	Individual protein	MAP kinase ERK1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT265	Individual protein	Muscarinic acetylcholine receptor M4	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT278	Individual protein	Cathepsin G	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT220	Individual protein	Alpha-1b adrenergic receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT280	Individual protein	Matrix metalloproteinase 9	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT275	Individual protein	Progesterone receptor	Bos taurus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT270	Individual protein	Nitric oxide synthase, inducible	Mus musculus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT233	Individual protein	Carbonic anhydrase II	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT284	Individual protein	Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT1760	Individual protein	Adenosine A3 receptor	Rattus norvegicus	Ki	=	207000.0	nM	PMID[7707320]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT1163	Individual protein	Glutamate (NMDA) receptor subunit zeta 1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT300	Individual protein	Thromboxane-A synthase	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT285	Individual protein	Epidermal growth factor receptor erbB1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT281	Individual protein	MAP kinase ERK1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2944	Individual protein	Relaxin receptor 1	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT274	Individual protein	Platelet activating factor receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT277	Individual protein	Caspase-1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT288	Individual protein	Serotonin 1a (5-HT1a) receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT266	Individual protein	Muscarinic acetylcholine receptor M5	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT269	Individual protein	Nitric-oxide synthase, brain	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT269	Individual protein	Nitric-oxide synthase, brain	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT253	Individual protein	HMG-CoA reductase	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT285	Individual protein	Epidermal growth factor receptor erbB1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT13	Individual protein	Tyrosine-protein kinase LCK	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT295	Individual protein	Serotonin transporter	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT1410	Individual protein	GABA receptor alpha-1 subunit	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT233	Individual protein	Carbonic anhydrase II	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT279	Individual protein	Leukocyte elastase	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT298	Individual protein	Neurokinin 2 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT296	Individual protein	Sigma opioid receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT288	Individual protein	Serotonin 1a (5-HT1a) receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT294	Individual protein	Serotonin 6 (5-HT6) receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	651.3	nM	PubChem BioAssay data set
NPT1544	Individual protein	Solute carrier family 22 member 2	Rattus norvegicus	Activity	n.a.	n.a.	n.a.	PMID[10825466]
NPT220	Individual protein	Alpha-1b adrenergic receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT221	Individual protein	Alpha-1d adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT219	Individual protein	Alpha-1a adrenergic receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT257	Individual protein	Arachidonate 15-lipoxygenase	Oryctolagus cuniculus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	13.0	nM	PubChem BioAssay data set
NPT273	Individual protein	Phosphodiesterase 5A	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT13	Individual protein	Tyrosine-protein kinase LCK	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT246	Individual protein	Dopamine transporter	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT235	Individual protein	C-C chemokine receptor type 4	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT154	Individual protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT256	Individual protein	Cysteinyl leukotriene receptor 1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT259	Individual protein	Melanocortin receptor 4	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT234	Individual protein	C-C chemokine receptor type 2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT246	Individual protein	Dopamine transporter	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT248	Individual protein	Estrogen receptor beta	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	5804.8	nM	PubChem BioAssay data set
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
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]
NPT236	Individual protein	C-C chemokine receptor type 5	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1647	Individual protein	Vasopressin V2 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]
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT208	Individual protein	Cytochrome P450 1A2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT247	Individual protein	Endothelin receptor ET-A	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT253	Individual protein	HMG-CoA reductase	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	1158.2	nM	PubChem BioAssay data set
NPT241	Individual protein	Cytochrome P450 2E1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT245	Individual protein	Dopamine D4 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT221	Individual protein	Alpha-1d adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT259	Individual protein	Melanocortin receptor 4	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT1249	Individual protein	Canalicular multispecific organic anion transporter 2	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT276	Individual protein	Angiotensin-converting enzyme	Oryctolagus cuniculus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT280	Individual protein	Matrix metalloproteinase 9	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT182	Individual protein	Protein kinase C alpha	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT14	Individual protein	Tyrosine-protein kinase FYN	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2879	Individual protein	Equilibrative nucleoside transporter 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2944	Individual protein	Relaxin receptor 1	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT275	Individual protein	Progesterone receptor	Bos taurus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT283	Individual protein	MAP kinase p38 alpha	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT286	Individual protein	Receptor protein-tyrosine kinase erbB-2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT293	Individual protein	Serotonin 4 (5-HT4) receptor	Cavia porcellus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT14	Individual protein	Tyrosine-protein kinase FYN	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT286	Individual protein	Receptor protein-tyrosine kinase erbB-2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT287	Individual protein	Leukocyte common antigen	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT265	Individual protein	Muscarinic acetylcholine receptor M4	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT270	Individual protein	Nitric oxide synthase, inducible	Mus musculus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT284	Individual protein	Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT283	Individual protein	MAP kinase p38 alpha	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	707.9	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	7.5	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	9.4	nM	PubChem BioAssay data set
NPT5301	Individual protein	Motilin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	794.3	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	8.2	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	9.2	nM	PubChem BioAssay data set
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Activity	=	10.0	%	PMID[25618019]
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	206.0	nM	PubChem BioAssay data set
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	50.1	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	183.6	nM	PubChem BioAssay data set
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT435	Individual protein	Solute carrier family 22 member 1	Rattus norvegicus	Activity	n.a.	n.a.	n.a.	PMID[10825466]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Activity	=	15.9	%	PMID[25618019]
NPT68	Individual protein	Aldose reductase	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT29498	Single protein	Interleukin-8 receptor B	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT3560	Individual protein	Deoxycytidine kinase	Homo sapiens	Kcat	=	0.37	/s	PMID[18570408]
NPT3560	Individual protein	Deoxycytidine kinase	Homo sapiens	Ratio	=	0.0077	/s/microM	PMID[18570408]
NPT3560	Individual protein	Deoxycytidine kinase	Homo sapiens	Kcat	=	0.6	/s	PMID[18570408]
NPT69	Individual protein	Matrix metalloproteinase-1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT98	Individual protein	HERG	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT29498	Single protein	Interleukin-8 receptor B	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT612	Individual protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT99	Individual protein	Peroxisome proliferator-activated receptor gamma	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]
NPT4729	Individual protein	Cholecystokinin B receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT68	Individual protein	Aldose reductase	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT69	Individual protein	Matrix metalloproteinase-1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT98	Individual protein	HERG	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT3560	Individual protein	Deoxycytidine kinase	Homo sapiens	Ratio	=	0.0726	/s/microM	PMID[18570408]
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	366.3	nM	PubChem BioAssay data set
NPT5975	Individual protein	Cyclooxygenase-1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT28814	Single protein	Ghrelin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	2.272	%	PMID[38318365]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	=	28000.1	nM	PMID[37468498]
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	8912.5	nM	PubChem BioAssay data set
NPT20859	Single protein	Neuropeptide Y receptor type 2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT20859	Single protein	Neuropeptide Y receptor type 2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT29442	Protein complex group	Glycine receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	n.a.	501.2	nM	PubChem BioAssay data set
NPT29442	Protein complex group	Glycine receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28398	Single protein	Insulin receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT543	Individual protein	Pregnane X receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT425	Individual protein	Serotonin 3a (5-HT3a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT5100	Individual protein	Phosphodiesterase 2A	Homo sapiens	IC50	>	10000.0	nM	PMID[29174506]
NPT5100	Individual protein	Phosphodiesterase 2A	Homo sapiens	Inhibition	=	7.91	%	PMID[29174506]
NPT30010	Single protein	Calcitonin receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28398	Single protein	Insulin receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30010	Single protein	Calcitonin receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28550	Single protein	Vasoactive intestinal polypeptide receptor 1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28550	Single protein	Vasoactive intestinal polypeptide receptor 1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	61.6	%	PMID[19929004]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	3.0	nM	PMID[1732556]
NPT4783	Cell line	SNU-398	Homo sapiens	IC50	<	100.0	nM	PMID[38107180]
NPT890	Cell line	SNU-387	Homo sapiens	IC50	=	7100.0	nM	PMID[38107180]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	2000.0	nM	PMID[38107180]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	9440.0	nM	PMID[21711054]
NPT165	Cell line	HeLa	Homo sapiens	IC50	>	10000.0	nM	PMID[21711054]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	32.1	%	PMID[19929004]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	7.6	%	PMID[19929004]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	1.9	%	PMID[19929004]
NPT65	Cell line	HepG2	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	61.5	%	PMID[19929004]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	13.0	%	PMID[19929004]
NPT1171	Cell line	HEp-2	Homo sapiens	IC50	=	30.0	nM	PMID[1732556]
NPT5888	Cell line	HPAC	Homo sapiens	IC50	=	9320.0	nM	PMID[21711054]
NPT1160	Cell line	BJ	Homo sapiens	IC50	>	10000.0	nM	PMID[21711054]
NPT111	Cell line	K562	Homo sapiens	IC50	=	7690.0	nM	PMID[21711054]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	0.85	%	PMID[19929004]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	46.2	%	PMID[19929004]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	9430.0	nM	PMID[21711054]
NPT3723	Cell line	CT26	Mus musculus	IC50	=	131.0	nM	PMID[21711054]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	3.0	nM	PMID[34213340]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	300.0	nM	PMID[28219046]
NPT80	Cell line	Raji	Homo sapiens	IC50	=	9.0	nM	PMID[21840722]
NPT137	Cell line	L1210	Mus musculus	IC50	=	393.0	nM	PMID[21711054]
NPT1229	Cell line	Huh-7	Homo sapiens	IC50	=	400.0	nM	PMID[29326016]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	400.0	nM	PMID[38107180]
NPT147	Cell line	SK-MEL-2	Homo sapiens	IC50	>	10000.0	nM	PMID[21711054]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	24.9	%	PMID[19929004]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	<	100.0	nM	PMID[38107180]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	2000.0	nM	PMID[28219046]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	<	100.0	nM	PMID[29326016]
NPT858	Cell line	LNCaP	Homo sapiens	IC50	>	10000.0	nM	PMID[21711054]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	30.8	%	PMID[19929004]
NPT133	Cell line	ZR-75-1	Homo sapiens	IC50	>	100000.0	nM	PMID[25960323]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	>	10000.0	nM	PMID[21711054]
NPT137	Cell line	L1210	Mus musculus	IC50	=	70.0	nM	PMID[1732556]
NPT457	Cell line	BT-549	Homo sapiens	IC50	=	123.0	nM	PMID[21711054]
NPT111	Cell line	K562	Homo sapiens	IC50	=	170.0	nM	PMID[21711054]
NPT1960	Cell line	BV-173	Homo sapiens	IC50	=	0.8	nM	PMID[21711054]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	0.5	nM	PMID[21840722]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	41.3	%	PMID[19929004]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	2350.0	nM	PMID[21711054]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Inhibition	=	44.77	%	PMID[19929004]
NPT146	Cell line	SK-OV-3	Homo sapiens	IC50	>	10000.0	nM	PMID[21711054]
NPT396	Cell line	T47D	Homo sapiens	IC50	=	700.0	nM	PMID[25462277]
NPT4613	Cell line	SNU-475	Homo sapiens	IC50	=	2500.0	nM	PMID[38107180]
NPT2443	Cell line	SNU-449	Homo sapiens	IC50	=	37300.0	nM	PMID[38107180]
NPT15	Cell line	Jurkat	Homo sapiens	IC50	=	660.0	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	73.2	%	PMID[19929004]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	2000.0	nM	PMID[29326016]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	0.44	%	PMID[19929004]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	40.0	nM	PMID[29326016]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Inhibition	=	9.54	%	PMID[19929004]
NPT1229	Cell line	Huh-7	Homo sapiens	IC50	=	600.0	nM	PMID[38107180]
NPT1970	Cell line	THP-1	Homo sapiens	Ratio IC50	=	2.0	n.a.	US-20180313843-A1
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	45000.0	nM	PMID[25960323]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	48.0	%	PMID[19929004]
NPT2433	Cell line	SNU-423	Homo sapiens	IC50	=	6700.0	nM	PMID[38107180]
NPT1171	Cell line	HEp-2	Homo sapiens	IC50	=	30.0	nM	PMID[34213340]
NPT137	Cell line	L1210	Mus musculus	IC50	=	70.0	nM	PMID[34213340]
NPT1045	Cell line	U2OS	Homo sapiens	IC50	>=	50000.0	nM	PMID[36917882]
NPT1970	Cell line	THP-1	Homo sapiens	Ratio IC50	=	1.0	n.a.	US-20180313843-A1
NPT2405	Cell line	SAOS-2	Homo sapiens	IC50	>=	50000.0	nM	PMID[36917882]
NPT4648	Cell line	MAT-Ly-Lu	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	PMID[21711054]
NPT2380	Cell line	SK-N-AS	Homo sapiens	IC50	>	10000.0	nM	PMID[21711054]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	8280.0	nM	PMID[21711054]
NPT1229	Cell line	Huh-7	Homo sapiens	IC50	=	1800.0	nM	PMID[28219046]
NPT111	Cell line	K562	Homo sapiens	IC50	=	10000.0	nM	PMID[25960323]
NPT4590	Cell line	EL4	Mus musculus	IC50	=	848.0	nM	PMID[21711054]
NPT76	Cell line	C6	Rattus norvegicus	IC50	=	9070.0	nM	PMID[21711054]
NPT168	Cell line	P388	Mus musculus	ID50	=	3.2e-08	M	PMID[2995666]
NPT137	Cell line	L1210	Mus musculus	ID50	=	2.6e-08	M	PMID[2995666]
NPT28438	Unchecked	Unchecked	n.a.	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition index	=	-0.2792	n.a.	In vitro screening of a FDA approved chemical library reveals potential inhibitors of SARS-CoV-2 replication
NPT28438	Unchecked	Unchecked	n.a.	Ac50	n.a.	28.18	uM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	48086.9	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Kcat	=	0.41	/s	PMID[18570408]
NPT28438	Unchecked	Unchecked	n.a.	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28438	Unchecked	Unchecked	n.a.	AC50	=	240.4	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	7621.3	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	3548.1	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Ki	>	100000.0	nM	PMID[19731917]
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	679.2	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	9594.6	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	IC50	<	100.0	nM	PMID[38107180]
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	IC50	>	80000.0	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	316.2	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Kcat	=	0.96	/s	PMID[18570408]
NPT28438	Unchecked	Unchecked	n.a.	Ratio	=	0.0178	/s/microM	PMID[18570408]
NPT23291	Cell line	Mahlavu	Homo sapiens	IC50	=	100.0	nM	PMID[29326016]
NPT28438	Unchecked	Unchecked	n.a.	AC50	n.a.	14130.0	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	AC50	=	317.7	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (acute)	=	2.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (comment)	n.a.	n.a.	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	1490.0	nM	PMID[36917882]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	5060.0	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	1100.0	nM	PMID[36917882]
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	4466.8	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	=	9.0	%	PMID[19731917]
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	1076.5	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	1778.3	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	AC50	n.a.	28183.8	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (malignant tumour)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	8199.5	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	AC50	n.a.	50870.0	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Ratio	=	0.038	/s/microM	PMID[18570408]
NPT28438	Unchecked	Unchecked	n.a.	AC50	n.a.	4466.8	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	400.0	nM	PMID[29326016]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	0.07801	n.a.	Identification of potential treatments for COVID-19 through artificial intelligence-enabled phenomic analysis of human cells infected with SARS-CoV-2
NPT28438	Unchecked	Unchecked	n.a.	Potency	=	20596.2	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	6.5	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	14125.4	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	EC50	=	2958.0	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Ac50	n.a.	14.13	uM	PubChem BioAssay data set
NPT23291	Cell line	Mahlavu	Homo sapiens	IC50	<	100.0	nM	PMID[38107180]
NPT28438	Unchecked	Unchecked	n.a.	EC50	=	4800.0	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	3625.0	nM	DrugMatrix in vitro pharmacology data
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	959.5	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	18400.0	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Ac50	n.a.	4.467	uM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (successful reintroduction)	n.a.	n.a.	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (choleostasis)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (cirrhosis)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (cytolytic)	=	1.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (severe hepatitis)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (chronic liver disease)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (association with vascular disease)	=	1.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (steatosis)	=	0.0	n.a.	PMID[15646539]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	n.a.	n.a.	n.a.	PMID[17526755]
NPT29392	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Potency	n.a.	30611.4	nM	PubChem BioAssay data set
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Potency	n.a.	4324.0	nM	PubChem BioAssay data set
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	2300.0	nM	PMID[25960323]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	285.0	nM	PMID[21711054]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1000.0	nM	PMID[25960323]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Potency	n.a.	27041.2	nM	PubChem BioAssay data set
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	10000.0	nM	PMID[21711054]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1800.0	nM	PMID[25462277]
NPT23300	Cell line	PLC	Homo sapiens	IC50	=	9100.0	nM	PMID[38107180]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	352.0	nM	PMID[21711054]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	300.0	nM	PMID[25462277]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	9.1	%	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	AC50	=	9070.0	nM	PubChem BioAssay data set
NPT20904	Cell line	Hep 3B2	Homo sapiens	IC50	=	100.0	nM	PMID[38107180]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	165.0	nM	PMID[21711054]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (mechanism)	n.a.	n.a.	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	200.0	nM	PMID[25960323]
NPT586	Organism	Giardia	Giardia	Potency	n.a.	163.2	nM	PubChem BioAssay data set
NPT334	Organism	Vaccinia virus	Vaccinia virus	ED50	=	5e-06	M	PMID[2995666]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	=	16.3	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Potency	n.a.	3434.7	nM	PubChem BioAssay data set
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	4000.0	nM	PMID[25960323]
NPT28797	Organism	Cryptococcus neoformans	Cryptococcus neoformans	Inhibition	=	-8.92	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	6000.0	nM	PMID[25960323]
NPT28892	Organism	Human respirovirus 3	Human respirovirus 3	ED50	>	0.0005	M	PMID[2995666]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	1.93	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	13.0	%	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (time to onset)	n.a.	n.a.	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	4.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (animal toxicity known)	n.a.	n.a.	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[15646539]
NPT605	Organism	Homo sapiens	Homo sapiens	DILI_Concern	n.a.	n.a.	n.a.	PMID[26948801]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	6.87	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT3893	Organism	Streptococcus sp.	Streptococcus sp.	MIC	=	100000.0	nM	PMID[17526755]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	14.09	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100000.0	nM	PMID[17526755]
NPT29061	Organism	Measles morbillivirus	Measles morbillivirus	ED50	>	0.0005	M	PMID[2995666]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100000.0	nM	PMID[17526755]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	16.28	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT25609	Cell line	SNU-182	Homo sapiens	IC50	=	23300.0	nM	PMID[38107180]
NPT20596	Phenotype	Hepatotoxicity	n.a.	LDH Increase - Number of Reports	<	4.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Alkaline Phosphatase Increase - Activity Score	n.a.	n.a.	n.a.	PMID[16472241]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	=	27.7	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatic failure	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	GGT Increase - Activity Score	n.a.	n.a.	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	SGPT Increase - Index Value	=	16.2	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	SGOT Increase - Number of Reports	<	4.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cholecystitis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver fatty	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_jaundice	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatomegaly	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Alkaline Phosphatase Increase - Number of Reports	<	4.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Composite Activity - Score	n.a.	n.a.	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Alkaline Phosphatase Increase - Index Value	=	16.2	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	SGPT Increase - Number of Reports	<	4.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver function tests abnormal	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_Combined Scores	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Composite Activity - Active	=	0.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	GGT Increase - Index Value	=	8.1	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	SGPT Increase - Activity Score	n.a.	n.a.	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	GGT Increase - Number of Reports	<	4.0	n.a.	PMID[16472241]
NPT29131	Unknown	Molecular identity unknown	n.a.	Potency	n.a.	7079.5	nM	PubChem BioAssay data set
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cirrhosis	=	0.0	n.a.	PMID[22194678]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	ED50	=	5e-06	M	PMID[2995666]
NPT23111	Cell line	TC-32	Homo sapiens	IC50	=	2920.0	nM	PMID[36917882]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_bilirubinemia	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	SGOT Increase - Index Value	=	16.2	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Composite Activity - Marginal	=	0.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	SGOT Increase - Activity Score	n.a.	n.a.	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cholelithiasis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatic necrosis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Hepatotoxicity	n.a.	n.a.	n.a.	PMID[20014752]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Hepatotoxicity	n.a.	n.a.	n.a.	PMID[20553011]
NPT20596	Phenotype	Hepatotoxicity	n.a.	DILI positive/negative	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Hepatotoxicity	n.a.	n.a.	n.a.	PMID[20843939]
NPT20596	Phenotype	Hepatotoxicity	n.a.	LDH Increase - Activity Score	n.a.	n.a.	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	LDH Increase - Index Value	=	0.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver disease	=	0.0	n.a.	PMID[22194678]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_elevated liver function tests	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatitis	=	0.0	n.a.	PMID[22194678]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Homo sapiens	n.a.	CL	=	14.0	mL.min-1.kg-1	PMID[19445515]
Homo sapiens	Kidney	CL_renal	=	3.92	mL.min-1.kg-1	PMID[19445515]
Homo sapiens	n.a.	Fu	=	0.79	n.a.	PMID[18426954]
n.a.	n.a.	LogP	=	-0.1	n.a.	PMID[20106561]
Homo sapiens	n.a.	T1/2	=	16.0	hr	PMID[18426954]
Homo sapiens	n.a.	Vdss	=	7.7	L.kg-1	PMID[18426954]
Homo sapiens	n.a.	CL	=	14.0	mL.min-1.kg-1	PMID[18426954]
Homo sapiens	n.a.	F	=	40.0	%	PMID[34213340]
Homo sapiens	n.a.	MRT	=	9.2	hr	PMID[18426954]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Homo sapiens	DILI_severity_class	=	3.0	n.a.	PMID[26948801]

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 NPC599876 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	34392
0.1-0.2	15283
0.2-0.3	103
0.3-0.4	54
0.4-0.5	19
0.5-0.6	4
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7069	Intermediate Similarity	NPC269827
0.6724	Remote Similarity	NPC209525
0.6724	Remote Similarity	NPC161659
0.5882	Remote Similarity	NPC472816
0.5882	Remote Similarity	NPC600171
0.5395	Remote Similarity	NPC611003
0.5238	Remote Similarity	NPC52238

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC599876 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6302
0.1-0.2	2675
0.2-0.3	122
0.3-0.4	40
0.4-0.5	7
0.5-0.6	1
0.6-0.7	1
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD185	Phase 4
0.7069	Intermediate Similarity	NPD195	Approved
0.6833	Remote Similarity	NPD166	Phase 4
0.5652	Remote Similarity	NPD242	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