NPASS Compound

Natural Product: NPC605386

Natural Product ID	NPC605386
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	PIMZUZSSNYHVCU-YKWPQBAZSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL47244
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 37 41 0 0 0 0 0 0 0 0999 V2000 2.3617 2.0793 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 0.8717 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 0.6606 -2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -0.2070 -0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6373 -1.1217 -1.0154 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4680 -2.0859 0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -1.5100 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 -2.0329 2.3428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 -0.0209 0.9647 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2965 0.5766 1.0066 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3490 1.9717 0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.1594 2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -1.1170 2.0453 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0176 -0.8496 1.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9176 -1.1410 0.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0019 -2.1712 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -3.3587 -0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 -1.5949 -1.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -0.5089 -1.2172 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2884 0.0380 0.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3969 1.0391 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 2.9192 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 2.3330 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 1.0111 -3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 1.2445 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.4080 -2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -0.9388 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 -1.5988 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 0.3970 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 2.2626 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 0.9501 2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -0.0429 3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 -1.8581 2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 0.1999 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 1.5857 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3894 0.5489 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 1.7179 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 1 10 12 1 0 12 13 1 0 13 14 1 0 15 14 1 1 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 9 4 1 0 20 10 1 0 19 5 1 0 15 13 1 0 20 15 1 0 1 22 1 0 1 23 1 0 3 24 1 0 3 25 1 0 3 26 1 0 4 27 1 1 5 28 1 6 9 29 1 1 11 30 1 0 12 31 1 0 12 32 1 0 13 33 1 1 19 34 1 6 21 35 1 0 21 36 1 0 21 37 1 0 M END

Standard InCHIKey	PIMZUZSSNYHVCU-YKWPQBAZSA-N
Standard InCHI	InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1
SMILES	C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	292.09	Volume:	270.046 ? Van der Waals volume.
Dense:	1.082	LogP:	1.43 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.709 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.729 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	21.0
TPSA:	85.36 ? Topological Polar Surface Area.	H-Bond Acceptor:	6.0
H-Bond Donor:	1.0	Rings:	5.0
Heavy Atoms:	6.0

MedChem Properties

QED Drug-Likeness Score:	0.414	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.435	Fsp³:	0.733
MCE-18:	118.154 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.188	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.017 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.016 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.351	Promiscuous compounds:	0.669

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.312	MDCK Permeability:	-4.778
Pgp-inhibitor:	0.014	Pgp-substrate:	0.019
PAMPA:	0.832 ? 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):	0.111
20% Bioavailability (F20%):	0.351	30% Bioavailability (F30%):	0.858
50% Bioavailability (F50%):	0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.608	MRP1:	0.899
Plasma Protein Binding (PPB):	64.933%	Volume Distribution (VD):	-0.019
Fu:	34.271% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.993
OATP1B3 inhibitor:	0.999	BCRP inhibitor:	0.18
BSEP inhibitor:	0.696

ADMET: Metabolism

CYP1A2-inhibitor:	0.007	CYP1A2-substrate:	0.004
CYP2C19-inhibitor:	0.299	CYP2C19-substrate:	0.001
CYP2C9-inhibitor:	0.051	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.021
CYP3A4-inhibitor:	0.048	CYP3A4-substrate:	0.004
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.543
HLM stability:	0.782 ? 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):

9.433

Half-life (T1/2):

2.221

ADMET: Toxicity

hERG Blockers:	0.022	hERG Blockers (10um):	0.261
Human Hepatotoxicity (H-HT):	0.324	Drug-induced Liver Injury (DILI):	0.435
AMES Toxicity:	0.735	Rat Oral Acute Toxicity:	0.491
Maximum Recommended Daily Dose:	0.179	Skin Sensitization:	0.981
Carcinogencity:	0.836	Eye Corrosion:	0.848
Eye Irritation:	0.985	Respiratory Toxicity:	0.299
Drug-induced Neurotoxicity:	0.479	Ototoxicity:	0.198
Hematotoxicity:	0.332	Drug-induced Nephrotoxicity:	0.609
Genotoxicity:	0.849	RPMI-8226 Immunitoxicity:	0.061
A549 Cytotoxicity:	0.102	Hek293 Cytotoxicity:	0.181
BCF:	1.041 ? 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:	3.615 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.207 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.716 ? 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
NPO8676	Anamirta cocculus	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22185	Cocculus indicus	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22185	Cocculus indicus	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22185	Cocculus indicus	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8676	Anamirta cocculus	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8676	Anamirta cocculus	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22185	Cocculus indicus	Species	Menispermaceae	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
Activity	12
Ki	134
IC50	140
Inhibition	8
Displacement	1
EC50	3

Activity Type	# Activity
Individual protein	198
Single protein	29
Protein complex group	3
Unchecked	65
Organism	3

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	Ki	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
NPT252	Individual protein	Histamine H2 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
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	IC50	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
NPT279	Individual protein	Leukocyte elastase	Homo sapiens	IC50	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
NPT182	Individual protein	Protein kinase C alpha	Homo sapiens	IC50	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
NPT287	Individual protein	Leukocyte common antigen	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
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	Ki	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
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	IC50	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
NPT233	Individual protein	Carbonic anhydrase II	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
NPT30	Individual protein	Cyclooxygenase-1	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
NPT240	Individual protein	Cytochrome P450 2A6	Homo sapiens	Ki	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
NPT243	Individual protein	Dopamine D2 receptor	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	Ki	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
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT241	Individual protein	Cytochrome P450 2E1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT108	Individual protein	Estrogen receptor alpha	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
NPT248	Individual protein	Estrogen receptor beta	Homo sapiens	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
NPT296	Individual protein	Sigma opioid 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
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	IC50	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
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	IC50	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
NPT272	Individual protein	Kappa opioid 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
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT298	Individual protein	Neurokinin 2 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT295	Individual protein	Serotonin transporter	Homo sapiens	IC50	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
NPT297	Individual protein	Neurokinin 1 receptor	Homo sapiens	IC50	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
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	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
NPT218	Individual protein	Adenosine A3 receptor	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
NPT14	Individual protein	Tyrosine-protein kinase FYN	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
NPT182	Individual protein	Protein kinase C alpha	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	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
NPT221	Individual protein	Alpha-1d adrenergic receptor	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
NPT219	Individual protein	Alpha-1a adrenergic receptor	Rattus norvegicus	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
NPT224	Individual protein	Alpha-2c adrenergic receptor	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
NPT221	Individual protein	Alpha-1d adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT294	Individual protein	Serotonin 6 (5-HT6) receptor	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
NPT234	Individual protein	C-C chemokine receptor type 2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT228	Individual protein	Norepinephrine transporter	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
NPT283	Individual protein	MAP kinase p38 alpha	Homo sapiens	Ki	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
NPT212	Individual protein	Cytochrome P450 2C9	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
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT289	Individual protein	Serotonin 1b (5-HT1b) receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	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
NPT295	Individual protein	Serotonin transporter	Homo sapiens	Ki	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
NPT255	Individual protein	Leukotriene C4 synthase	Cavia porcellus	Ki	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
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	IC50	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
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT220	Individual protein	Alpha-1b adrenergic receptor	Rattus norvegicus	Ki	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
NPT277	Individual protein	Caspase-1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT277	Individual protein	Caspase-1	Homo sapiens	Ki	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
NPT253	Individual protein	HMG-CoA reductase	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT256	Individual protein	Cysteinyl leukotriene receptor 1	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
NPT261	Individual protein	Monoamine oxidase A	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
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	Ki	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
NPT288	Individual protein	Serotonin 1a (5-HT1a) receptor	Rattus norvegicus	Ki	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
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	Ki	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
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	Ki	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
NPT237	Individual protein	Interleukin-8 receptor A	Homo sapiens	Ki	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
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT219	Individual protein	Alpha-1a adrenergic receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT274	Individual protein	Platelet activating factor receptor	Homo sapiens	IC50	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
NPT266	Individual protein	Muscarinic acetylcholine receptor M5	Homo sapiens	IC50	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
NPT279	Individual protein	Leukocyte elastase	Homo sapiens	Ki	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
NPT226	Individual protein	Beta-2 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	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	IC50	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
NPT208	Individual protein	Cytochrome P450 1A2	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
NPT286	Individual protein	Receptor protein-tyrosine kinase erbB-2	Homo sapiens	Ki	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
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	Ki	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
NPT235	Individual protein	C-C chemokine receptor type 4	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
NPT285	Individual protein	Epidermal growth factor receptor erbB1	Homo sapiens	Ki	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
NPT255	Individual protein	Leukotriene C4 synthase	Cavia porcellus	IC50	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
NPT260	Individual protein	Melanocortin receptor 5	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
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	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
NPT228	Individual protein	Norepinephrine transporter	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
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT239	Individual protein	Cholecystokinin A 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
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT293	Individual protein	Serotonin 4 (5-HT4) receptor	Cavia porcellus	IC50	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
NPT298	Individual protein	Neurokinin 2 receptor	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
NPT213	Individual protein	Cytochrome P450 2C19	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
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	IC50	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
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT233	Individual protein	Carbonic anhydrase II	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
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	Ki	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
NPT227	Individual protein	Beta-3 adrenergic receptor	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
NPT260	Individual protein	Melanocortin receptor 5	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	IC50	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
NPT269	Individual protein	Nitric-oxide synthase, brain	Rattus norvegicus	IC50	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
NPT278	Individual protein	Cathepsin G	Homo sapiens	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
NPT13	Individual protein	Tyrosine-protein kinase LCK	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT289	Individual protein	Serotonin 1b (5-HT1b) receptor	Rattus norvegicus	Ki	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
NPT220	Individual protein	Alpha-1b adrenergic receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT235	Individual protein	C-C chemokine receptor type 4	Homo sapiens	Ki	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
NPT246	Individual protein	Dopamine transporter	Homo sapiens	Ki	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
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	IC50	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
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	IC50	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
NPT276	Individual protein	Angiotensin-converting enzyme	Oryctolagus cuniculus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT276	Individual protein	Angiotensin-converting enzyme	Oryctolagus cuniculus	Ki	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
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	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
NPT259	Individual protein	Melanocortin receptor 4	Homo sapiens	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
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	Ki	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
NPT273	Individual protein	Phosphodiesterase 5A	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	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
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
NPT256	Individual protein	Cysteinyl leukotriene receptor 1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28926	Protein complex group	GABA-A receptor; anion channel	Rattus norvegicus	Displacement	=	90.0	%	PMID[3001304]
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	101.93	%	PMID[23571415]
NPT28794	Single protein	Glycine receptor subunit alpha-2	Rattus norvegicus	Activity	n.a.	n.a.	n.a.	PMID[17405877]
NPT68	Individual protein	Aldose reductase	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28794	Single protein	Glycine receptor subunit alpha-2	Rattus norvegicus	Inhibition	=	50.0	%	PMID[17405877]
NPT28794	Single protein	Glycine receptor subunit alpha-2	Rattus norvegicus	Activity	=	17.6	ms	PMID[17405877]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	102.71	%	PMID[23571415]
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	-3.55	%	PMID[23062825]
NPT28794	Single protein	Glycine receptor subunit alpha-2	Rattus norvegicus	Activity	=	19.0	%	PMID[17405877]
NPT98	Individual protein	HERG	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT69	Individual protein	Matrix metalloproteinase-1	Homo sapiens	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
NPT29498	Single protein	Interleukin-8 receptor B	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT68	Individual protein	Aldose reductase	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28794	Single protein	Glycine receptor subunit alpha-2	Rattus norvegicus	Inhibition	=	47.4	%	PMID[17405877]
NPT28794	Single protein	Glycine receptor subunit alpha-2	Rattus norvegicus	Activity	=	9.3	ms	PMID[17405877]
NPT98	Individual protein	HERG	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28794	Single protein	Glycine receptor subunit alpha-2	Rattus norvegicus	Inhibition	=	78.9	%	PMID[17405877]
NPT28794	Single protein	Glycine receptor subunit alpha-2	Rattus norvegicus	Activity	=	81.0	%	PMID[17405877]
NPT28794	Single protein	Glycine receptor subunit alpha-2	Rattus norvegicus	IC50	=	2400.0	nM	PMID[17405877]
NPT69	Individual protein	Matrix metalloproteinase-1	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT20859	Single protein	Neuropeptide Y receptor type 2	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	11.44	%	PMID[23062825]
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	0.6572	%	PMID[38318365]
NPT20859	Single protein	Neuropeptide Y receptor type 2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	Ki	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	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
NPT28398	Single protein	Insulin receptor	Rattus norvegicus	IC50	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
NPT29442	Protein complex group	Glycine receptor	Rattus norvegicus	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT29442	Protein complex group	Glycine receptor	Rattus norvegicus	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30010	Single protein	Calcitonin receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT30010	Single protein	Calcitonin receptor	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
NPT28438	Unchecked	Unchecked	n.a.	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28438	Unchecked	Unchecked	n.a.	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	120.0	nM	PMID[23466604]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	378.0	nM	PMID[18588282]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	385.0	nM	PMID[20875743]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	250.0	nM	PMID[23582449]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	368.0	nM	DrugMatrix in vitro pharmacology data
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	230.0	nM	PMID[18983139]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	77.0	nM	PMID[26988801]
NPT28438	Unchecked	Unchecked	n.a.	Ki	=	96.0	nM	PMID[23466604]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	77.0	nM	PMID[27876250]
NPT28438	Unchecked	Unchecked	n.a.	Ki	=	190.0	nM	PMID[18983139]
NPT28438	Unchecked	Unchecked	n.a.	Ki	=	330.0	nM	DrugMatrix in vitro pharmacology data
NPT2528	Organism	Rhopalosiphum padi	Rhopalosiphum padi	EC50	>	100.0	nmol/cm2	PMID[12428955]
NPT1275	Organism	Leptinotarsa decemlineata	Leptinotarsa decemlineata	EC50	=	27.5	nmol/cm2	PMID[12428955]
NPT348	Organism	Myzus persicae	Myzus persicae	EC50	>	100.0	nmol/cm2	PMID[12428955]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

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 NPC605386 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	19410
0.1-0.2	26724
0.2-0.3	3709
0.3-0.4	13
0.4-0.5	1
0.5-0.6	0
0.6-0.7	0
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
0.766	Intermediate Similarity	NPC608648

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC605386 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6663
0.1-0.2	2449
0.2-0.3	37
0.3-0.4	0
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
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	Drug ID	Developmental Stage
0.766	Intermediate Similarity	NPD1700	Approved

Bioactivity similarity

Similar Natural Products in NPASS

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data