NPASS Compound

Natural Product: NPC611669

Natural Product ID	NPC611669
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	MYEJFUXQJGHEQK-ALRJYLEOSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL600325
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001125] Steroid lactones [CHEMONTID:0001557] Bufanolides and derivatives

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

Chemical Representations

RDKit 3D 80 85 0 0 0 0 0 0 0 0999 V2000 7.7722 1.7060 -2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 0.7419 -1.0154 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8897 1.3107 -0.6837 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1825 0.5713 0.2504 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0391 0.0961 -0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 0.5929 0.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0767 -0.4916 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -0.8321 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 -1.9749 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 -1.4403 1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 -1.1552 0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3232 -0.0969 -0.5037 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9894 -0.3237 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 0.1348 -1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 -0.4293 -0.5620 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8182 -1.6925 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1093 0.6200 -0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4643 0.3531 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4695 0.8312 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8034 0.6274 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1272 -0.0750 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3610 -0.2558 1.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1727 -0.5211 1.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9108 -0.3366 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 1.3279 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 0.3282 1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -0.8013 0.6165 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8532 -1.9890 1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.0885 -0.5870 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6243 -0.5433 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 1.3694 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 1.4468 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9815 -0.6028 0.7355 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3001 -1.2381 1.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3518 -0.2024 1.2274 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2363 0.4711 2.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9646 0.7223 0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2628 0.3446 -0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7691 2.7030 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0713 1.7242 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7656 1.3347 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0304 -0.2278 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9296 1.2663 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2009 1.2678 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -1.0643 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 -2.2883 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 -2.7627 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -2.2277 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 -0.5404 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 -2.1192 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 0.8899 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 0.3242 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 -1.3987 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 -0.1079 -2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 1.2490 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5486 -1.4583 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 -2.3312 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2450 -2.3302 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 1.4168 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2676 1.3922 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5915 1.0121 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1094 -0.6942 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1876 1.6595 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 2.2733 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9239 0.0016 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 0.7778 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 -1.9605 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -1.4209 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 0.3181 -2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -0.8628 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 1.9732 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 1.6935 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 2.5307 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 1.1857 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0809 -1.3273 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 -1.9802 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 -1.1106 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1846 -0.2165 3.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0128 1.7683 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7340 1.1627 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 17 25 1 0 25 26 1 0 26 27 1 0 27 28 1 1 12 29 1 0 29 30 1 6 29 31 1 0 31 32 1 0 4 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 2 1 0 32 6 1 0 29 8 1 0 27 11 1 0 27 15 1 0 24 18 2 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 6 4 43 1 1 6 44 1 1 7 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 10 49 1 0 11 50 1 6 12 51 1 1 13 52 1 0 13 53 1 0 14 54 1 0 14 55 1 0 16 56 1 0 16 57 1 0 16 58 1 0 17 59 1 6 19 60 1 0 20 61 1 0 24 62 1 0 25 63 1 0 25 64 1 0 26 65 1 0 26 66 1 0 28 67 1 0 30 68 1 0 30 69 1 0 30 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 32 74 1 0 33 75 1 6 34 76 1 0 35 77 1 1 36 78 1 0 37 79 1 1 38 80 1 0 M END

Standard InCHIKey	MYEJFUXQJGHEQK-ALRJYLEOSA-N
Standard InCHI	InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
SMILES	C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO61975	Urginea maritima	Species	Hyacinthaceae	Eukaryota	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
Ki	132
IC50	136
Potency	5
AC50	79
Inhibition	1
IC50 ratio	4
Phospholipidosis	1
Activity	4
CC50	1
Survival	3

Activity Type	# Activity
Individual protein	264
Cell line	7
Single protein	16
Unchecked	68
Phenotype	1
Organism	1
Protein complex group	2
Unknown	4
Non-molecular	3

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT282	Individual protein	MAP kinase ERK2	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
NPT287	Individual protein	Leukocyte common antigen	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
NPT294	Individual protein	Serotonin 6 (5-HT6) 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
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
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT145	Individual protein	Mu opioid receptor	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
NPT229	Individual protein	Angiotensin II type 2 (AT-2) 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	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	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
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	IC50	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
NPT260	Individual protein	Melanocortin receptor 5	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
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	IC50	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
NPT243	Individual protein	Dopamine D2 receptor	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
NPT232	Individual protein	Cannabinoid CB1 receptor	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
NPT227	Individual protein	Beta-3 adrenergic receptor	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
NPT301	Individual protein	Vascular endothelial growth factor receptor 1	Homo sapiens	IC50	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]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	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
NPT223	Individual protein	Alpha-2b adrenergic receptor	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
NPT31	Individual protein	Cyclooxygenase-2	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
NPT280	Individual protein	Matrix metalloproteinase 9	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
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	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
NPT281	Individual protein	MAP kinase ERK1	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	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
NPT225	Individual protein	Beta-1 adrenergic receptor	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
NPT235	Individual protein	C-C chemokine receptor type 4	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
NPT257	Individual protein	Arachidonate 15-lipoxygenase	Oryctolagus cuniculus	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
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	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
NPT1464	Individual protein	Phosphodiesterase 4D	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT285	Individual protein	Epidermal growth factor receptor erbB1	Homo sapiens	Ki	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
NPT279	Individual protein	Leukocyte elastase	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]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	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
NPT237	Individual protein	Interleukin-8 receptor A	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT291	Individual protein	Serotonin 2b (5-HT2b) 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]
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT300	Individual protein	Thromboxane-A synthase	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
NPT230	Individual protein	Bradykinin B2 receptor	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
NPT221	Individual protein	Alpha-1d 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
NPT227	Individual protein	Beta-3 adrenergic 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
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT269	Individual protein	Nitric-oxide synthase, brain	Rattus norvegicus	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
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
NPT219	Individual protein	Alpha-1a adrenergic receptor	Rattus norvegicus	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
NPT229	Individual protein	Angiotensin II type 2 (AT-2) receptor	Homo sapiens	Ki	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
NPT277	Individual protein	Caspase-1	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
NPT255	Individual protein	Leukotriene C4 synthase	Cavia porcellus	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
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	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
NPT220	Individual protein	Alpha-1b 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
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	IC50	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
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	Ki	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
NPT225	Individual protein	Beta-1 adrenergic receptor	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
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
NPT261	Individual protein	Monoamine oxidase A	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
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	IC50	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
NPT266	Individual protein	Muscarinic acetylcholine receptor M5	Homo sapiens	IC50	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
NPT269	Individual protein	Nitric-oxide synthase, brain	Rattus norvegicus	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
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	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
NPT256	Individual protein	Cysteinyl leukotriene receptor 1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT289	Individual protein	Serotonin 1b (5-HT1b) receptor	Rattus norvegicus	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
NPT293	Individual protein	Serotonin 4 (5-HT4) receptor	Cavia porcellus	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
NPT220	Individual protein	Alpha-1b adrenergic receptor	Rattus norvegicus	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
NPT241	Individual protein	Cytochrome P450 2E1	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
NPT253	Individual protein	HMG-CoA reductase	Homo sapiens	IC50	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
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT267	Individual protein	Neuropeptide Y receptor type 1	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]
NPT259	Individual protein	Melanocortin receptor 4	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
NPT278	Individual protein	Cathepsin G	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
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	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
NPT297	Individual protein	Neurokinin 1 receptor	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
NPT275	Individual protein	Progesterone receptor	Bos taurus	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
NPT283	Individual protein	MAP kinase p38 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
NPT222	Individual protein	Alpha-2a 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
NPT279	Individual protein	Leukocyte elastase	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
NPT288	Individual protein	Serotonin 1a (5-HT1a) receptor	Rattus norvegicus	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
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	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
NPT298	Individual protein	Neurokinin 2 receptor	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
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT247	Individual protein	Endothelin receptor ET-A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1163	Individual protein	Glutamate (NMDA) receptor subunit zeta 1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1410	Individual protein	GABA receptor alpha-1 subunit	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2719	Individual protein	Voltage-gated L-type calcium channel alpha-1C subunit	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1647	Individual protein	Vasopressin V2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	IC50	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
NPT294	Individual protein	Serotonin 6 (5-HT6) 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
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	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
NPT265	Individual protein	Muscarinic acetylcholine receptor M4	Homo sapiens	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
NPT303	Individual protein	Vasopressin V1a 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
NPT212	Individual protein	Cytochrome P450 2C9	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
NPT259	Individual protein	Melanocortin receptor 4	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
NPT240	Individual protein	Cytochrome P450 2A6	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
NPT219	Individual protein	Alpha-1a adrenergic receptor	Rattus norvegicus	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]
NPT248	Individual protein	Estrogen receptor beta	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
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	Ki	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
NPT224	Individual protein	Alpha-2c adrenergic 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
NPT280	Individual protein	Matrix metalloproteinase 9	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
NPT14	Individual protein	Tyrosine-protein kinase FYN	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
NPT218	Individual protein	Adenosine A3 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
NPT224	Individual protein	Alpha-2c 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	IC50	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
NPT236	Individual protein	C-C chemokine receptor type 5	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
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	Ki	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
NPT108	Individual protein	Estrogen receptor alpha	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
NPT249	Individual protein	Glucocorticoid 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
NPT13	Individual protein	Tyrosine-protein kinase LCK	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
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	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
NPT297	Individual protein	Neurokinin 1 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
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT272	Individual protein	Kappa opioid receptor	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
NPT281	Individual protein	MAP kinase ERK1	Homo sapiens	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	127.6	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	143.2	nM	PubChem BioAssay data set
NPT5301	Individual protein	Motilin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4729	Individual protein	Cholecystokinin B receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT29498	Single protein	Interleukin-8 receptor B	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT68	Individual protein	Aldose reductase	Rattus norvegicus	Ki	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
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT29430	Single protein	Neuronal acetylcholine receptor protein alpha-4 subunit	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
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	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
NPT68	Individual protein	Aldose reductase	Rattus norvegicus	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
NPT20859	Single protein	Neuropeptide Y receptor type 2	Homo sapiens	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5975	Individual protein	Cyclooxygenase-1	Rattus norvegicus	AC50	=	12999.9	nM	PMID[37468498]
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	6.509	%	PMID[38318365]
NPT28814	Single protein	Ghrelin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT20859	Single protein	Neuropeptide Y receptor type 2	Homo sapiens	Ki	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]
NPT28550	Single protein	Vasoactive intestinal polypeptide receptor 1	Homo sapiens	Ki	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
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	501.2	nM	PubChem BioAssay data set
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	IC50	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
NPT543	Individual protein	Pregnane X receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
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	Ki	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
NPT28550	Single protein	Vasoactive intestinal polypeptide receptor 1	Homo sapiens	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
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT425	Individual protein	Serotonin 3a (5-HT3a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30010	Single protein	Calcitonin receptor	Homo sapiens	Ki	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
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	60.0	nM	PMID[19894733]
NPT139	Cell line	HT-29	Homo sapiens	Activity	=	0.39	n.a.	PMID[19894733]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	550.0	nM	PMID[19894733]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	0.22	n.a.	PMID[19894733]
NPT28438	Unchecked	Unchecked	n.a.	AC50	n.a.	8912.5	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	IC50	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28438	Unchecked	Unchecked	n.a.	Ki	n.a.	n.a.	n.a.	DrugMatrix in vitro pharmacology data
NPT28438	Unchecked	Unchecked	n.a.	Ac50	n.a.	10.86	uM	PubChem BioAssay data set
NPT20912	Phenotype	Phospholipidosis	n.a.	Phospholipidosis	n.a.	n.a.	n.a.	PMID[20020916]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	=	2040.0	nM	Identification of antiviral drug candidates against SARS-CoV-2 from FDA-approved drugs
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	0.054	n.a.	PMID[19894733]
NPT28438	Unchecked	Unchecked	n.a.	Ac50	n.a.	50.12	uM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	1000.0	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	2818.4	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Ac50	n.a.	8.913	uM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	88.0	nM	DrugMatrix in vitro pharmacology data
NPT28438	Unchecked	Unchecked	n.a.	Ac50	n.a.	0.03854	uM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	AC50	n.a.	50118.7	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Ac50	n.a.	7.943	uM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	AC50	n.a.	7943.3	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Ac50	n.a.	0.00968	uM	PubChem BioAssay data set
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	<	300.0	nM	PMID[19894733]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	0.21	n.a.	PMID[19894733]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	CC50	>	50000.0	nM	Identification of antiviral drug candidates against SARS-CoV-2 from FDA-approved drugs
NPT29487	Unknown	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	69.0	n.a.	PMID[12109909]
NPT29487	Unknown	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	400.0	n.a.	PMID[12109909]
NPT29487	Unknown	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	670.0	n.a.	PMID[12109909]
NPT29487	Unknown	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	800.0	n.a.	PMID[12109909]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell line	HT-29	Homo sapiens	Survival	=	18.0	%	PMID[19894733]
NPT393	Cell line	HCT-116	Homo sapiens	Survival	=	1.0	%	PMID[19894733]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Survival	=	3.0	%	PMID[19894733]

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
-	Rattus norvegicus	LD50	=	56.0	mg/kg	ToxVal
-	Mus musculus	LD50	=	30.5	mg/kg	ToxVal
-	Cavia porcellus	LD50	=	6.81	mg/kg	ToxVal

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 NPC611669 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	13017
0.1-0.2	33924
0.2-0.3	2779
0.3-0.4	92
0.4-0.5	23
0.5-0.6	11
0.6-0.7	4
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8298	Intermediate Similarity	NPC179261
0.7778	Intermediate Similarity	NPC155529
0.7473	Intermediate Similarity	NPC602022
0.7228	Intermediate Similarity	NPC127656
0.6915	Remote Similarity	NPC601014
0.6489	Remote Similarity	NPC62172
0.6264	Remote Similarity	NPC602017
0.6264	Remote Similarity	NPC608420
0.5922	Remote Similarity	NPC158350
0.5859	Remote Similarity	NPC289700
0.5421	Remote Similarity	NPC603497
0.5385	Remote Similarity	NPC604982
0.5385	Remote Similarity	NPC608996
0.5333	Remote Similarity	NPC137462
0.5294	Remote Similarity	NPC75616
0.5165	Remote Similarity	NPC304276
0.5165	Remote Similarity	NPC171014
0.5161	Remote Similarity	NPC184555
0.5155	Remote Similarity	NPC154815

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC611669 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4161
0.1-0.2	4928
0.2-0.3	58
0.3-0.4	2
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD7503	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