NPASS Compound

Natural Product: NPC255550

Natural Product ID	NPC255550
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Capsaicin
IUPAC Name	(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
Synonyms	Capsaicin; Qutenza; Zacin; Zostrix; Zostrix HP
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL294199
PubChem CID	1548943
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0000134] Phenols [CHEMONTID:0000190] Methoxyphenols

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 49 49 0 0 0 0 0 0 0 0999 V2000 6.5875 1.0658 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 -0.2262 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5615 -0.6719 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 -0.0875 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1194 -0.8131 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 -0.7212 -1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 -0.2923 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 -1.3096 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 -0.8439 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 -0.7534 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 0.3880 -0.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 0.5526 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 1.0529 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 2.3782 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0341 2.8004 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8857 1.9245 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6911 0.5511 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6195 0.1258 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4657 -0.3415 1.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1887 -1.2950 2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9555 2.2760 2.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 -1.8604 -0.7417 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6446 1.5985 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 0.8973 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2235 1.7435 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -1.0205 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4683 -0.5391 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4285 -1.7509 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5919 -0.1485 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 0.6019 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.4940 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 -1.6686 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 0.0302 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 -0.2599 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 0.7154 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 -1.3085 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 -2.3039 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 -1.5032 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 0.1883 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -0.3449 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 1.3302 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 3.0681 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1987 3.8619 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 -0.9395 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6114 -2.2830 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0502 -1.5686 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5806 -1.2067 3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8747 2.4261 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -2.0209 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 16 21 1 0 10 22 1 0 18 13 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 3 27 1 0 3 28 1 0 3 29 1 0 4 30 1 0 5 31 1 0 6 32 1 0 6 33 1 0 7 34 1 0 7 35 1 0 8 36 1 0 8 37 1 0 9 38 1 0 9 39 1 0 12 40 1 0 12 41 1 0 14 42 1 0 15 43 1 0 18 44 1 0 20 45 1 0 20 46 1 0 20 47 1 0 21 48 1 0 22 49 1 0 M END

Standard InCHIKey	YKPUWZUDDOIDPM-SOFGYWHQSA-N
Standard InCHI	InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
SMILES	CC(C)/C=C/CCCCC(=NCc1ccc(c(c1)OC)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	305.2	Volume:	335.513 ? Van der Waals volume.
Dense:	0.91	LogP:	3.523 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.759 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.968 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	9.0	Rigid Bonds:	8.0
TPSA:	62.05 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	2.0	Rings:	1.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.302	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.72	Fsp³:	0.5
MCE-18:	8.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	1	PAINS Alert:	0
Colloidal aggregators:	0.327	Fluc inhibitor:	0.049 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.01 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.457 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.027	Promiscuous compounds:	0.096

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.144	MDCK Permeability:	-4.834
Pgp-inhibitor:	0.999	Pgp-substrate:	0.0
PAMPA:	0.0 ? 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):	0.016
20% Bioavailability (F20%):	0.664	30% Bioavailability (F30%):	0.945
50% Bioavailability (F50%):	0.902

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.259
Plasma Protein Binding (PPB):	98.323%	Volume Distribution (VD):	-0.369
Fu:	1.484% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.004
BSEP inhibitor:	1.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.008
CYP2C19-inhibitor:	0.997	CYP2C19-substrate:	0.93
CYP2C9-inhibitor:	1.0	CYP2C9-substrate:	0.002
CYP2D6-inhibitor:	0.995	CYP2D6-substrate:	0.686
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.999
CYP2B6-substrate:	0.995	CYP2C8-inhibitor:	1.0
HLM stability:	0.869 ? 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):

6.433

Half-life (T1/2):

0.539

ADMET: Toxicity

hERG Blockers:	0.042	hERG Blockers (10um):	0.296
Human Hepatotoxicity (H-HT):	0.952	Drug-induced Liver Injury (DILI):	0.627
AMES Toxicity:	0.433	Rat Oral Acute Toxicity:	0.077
Maximum Recommended Daily Dose:	0.457	Skin Sensitization:	0.998
Carcinogencity:	0.761	Eye Corrosion:	0.0
Eye Irritation:	0.855	Respiratory Toxicity:	0.856
Drug-induced Neurotoxicity:	0.437	Ototoxicity:	0.427
Hematotoxicity:	0.315	Drug-induced Nephrotoxicity:	0.798
Genotoxicity:	0.426	RPMI-8226 Immunitoxicity:	0.023
A549 Cytotoxicity:	0.01	Hek293 Cytotoxicity:	0.173
BCF:	1.575 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	4.297 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.455 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.012 ? 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
NPO64888	Capsicum annuum + Alternaria alternata symbiont	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[ 24840354]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1007/BF00232372]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	Granola: the 1999 growing season	DOI[10.1016/S0956-7135(03)00077-X]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1246/bcsj.30.618]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	seeds	n.a.	n.a.	PMID[12105963]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	PMID[12932131]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20460582]
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24813739]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	PMID[25172746]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27466882]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[2831703]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8910532]
NPO24552	Capsicum frutescens	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2028	Campsis grandiflora	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23628.1	Imperata cylindrica var. major	Varieties	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19468	Madia sativa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18790	Streptomyces roseofulvus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1320	Thalictrum ichangense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Tissue Culture	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Resin, Exudate, Sap	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1320	Thalictrum ichangense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23628.1	Imperata cylindrica var. major	Varieties	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24552	Capsicum frutescens	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[Phenol-Explorer]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2028	Campsis grandiflora	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23628.1	Imperata cylindrica var. major	Varieties	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24552	Capsicum frutescens	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1320	Thalictrum ichangense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24552	Capsicum frutescens	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2028	Campsis grandiflora	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2028	Campsis grandiflora	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2028	Campsis grandiflora	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18790	Streptomyces roseofulvus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO1320	Thalictrum ichangense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19468	Madia sativa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8874	Glehnia littoralis	Species	Apiaceae	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
NPO16501	Capsicum annuum	Other (raw)	Fruit	900	10	1790	mg/100g	Database [DUKE]
NPO16501	Capsicum annuum	Raw	Fruit	400	400	400	mg/100g	Database [DUKE]
NPO16501	Capsicum annuum	Raw	Resin, Exudate, Sap	63400	63400	63400	mg/100g	Database [DUKE]
NPO16501	Capsicum annuum	Raw	Tissue Culture	0.059	0.059	0.059	mg/100g	Database [DUKE]

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	68
EC50	32
Ki	13
Response	1
Hill coefficient	1
IC50	44
Inhibition	17
Emax	1
Activity	15
Efficacy	6
FC	3
Ratio	2
deltaG	2
AC50	73
ED50	7
MIC	6
Hit score	1
HC50	1
DILI positive/negative	1
BP	1
DOSE	2
ALT	4
ALB	4
ALP	4
AST	4
BUN	4
CO2	4
CHLORIDE	4
CHOL	4
CK	4
CREAT	4
GLUC	4
LDH	4
LIPASE	4
PHOS	4
POTASSIUM	4
SODIUM	4
BILI	4
PROT	4
URATE	4
BASO	4
EOS	4
LYM	4
MONO	4
NEUTSG	4
BASOLE	4
EOSLE	4
RBC	4
HCT	4
HGB	4
WBC	4
LYMLE	4
MCH	4
MCHC	4
MCV	4
MONOLE	4
NEUTLE	4
RBCNUC	4
PLAT	4

Activity Type	# Activity
Individual protein	186
Cell line	27
Protein-protein interaction	3
Lipid	3
Single protein	11
Organism	182
Unchecked	2
Protein family	6
Others	24
Subcellular	3
Protein complex	1
Phenotype	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	6001.2	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	33469.3	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	47276.7	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	15074.3	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	6740	nM	PubChem BioAssay data set
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	IC50	=	3800.0	nM	PMID[16038536]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[19361197]
NPT1287	Individual protein	Cannabinoid CB2 receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[19361197]
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	100000.0	nM	PubChem BioAssay data set
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	IC50	=	1551.0	nM	DrugMatrix in vitro pharmacology data
NPT208	Individual protein	Cytochrome P450 1A2	Homo sapiens	IC50	=	3000.0	nM	DrugMatrix in vitro pharmacology data
NPT1534	Individual protein	Transient receptor potential cation channel subfamily A member 1	Rattus norvegicus	Efficacy	=	100.0	%	PMID[22257892]
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	30637.9	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	42163.2	nM	PubChem BioAssay data set
NPT100	Individual protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency	n.a.	8912.5	nM	PubChem BioAssay data set
NPT103	Individual protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency	n.a.	33491.5	nM	PubChem BioAssay data set
NPT1885	Individual protein	Transient receptor potential cation channel subfamily M member 8	Mus musculus	IC50	>	100000.0	nM	PMID[24484240]
NPT1885	Individual protein	Transient receptor potential cation channel subfamily M member 8	Mus musculus	IC50	=	28000.0	nM	PMID[24484240]
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	10870.7	nM	PubChem BioAssay data set
NPT2592	Individual protein	Voltage-gated potassium channel subunit Kv1.1	Homo sapiens	IC50	=	29000.0	nM	PMID[28225274]
NPT2794	Individual protein	Quinolone resistance protein norA	Staphylococcus aureus	FC	=	2.0	n.a.	PMID[28594170]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	IC50	>	200000.0	nM	PMID[33356266]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	>	5600.0	nM	PMID[32686940]
NPT232	Individual protein	Cannabinoid CB1 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]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
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]
NPT2879	Individual protein	Equilibrative nucleoside transporter 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1464	Individual protein	Phosphodiesterase 4D	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT230	Individual protein	Bradykinin B2 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]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	AC50	=	20000.0	nM	PMID[37468498]
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT247	Individual protein	Endothelin receptor ET-A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1163	Individual protein	Glutamate (NMDA) receptor subunit zeta 1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	=	23.0	nM	PMID[37468498]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	=	26999.8	nM	PMID[37468498]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1647	Individual protein	Vasopressin V2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	AC50	=	3200.0	nM	PMID[37468498]
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	<	10000.0	nM	PMID[22961681]
NPT5301	Individual protein	Motilin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT939	Protein family	Vanilloid receptor	Rattus norvegicus	EC50	=	300.0	nM	PMID[8960554]
NPT939	Protein family	Vanilloid receptor	Rattus norvegicus	EC50	=	30.0	nM	PMID[14741290]
NPT4064	Individual protein	Hormone-sensitive lipase	Rattus norvegicus	Inhibition	=	33.0	%	PMID[18808096]
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	1995.3	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT61	Individual protein	Beta-glucocerebrosidase	Homo sapiens	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT99	Individual protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	6.29	%	PMID[23062825]
NPT77	Individual protein	Transthyretin	Homo sapiens	Inhibition	<	20.0	%	PMID[25314129]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	26.63	%	DOI[10.6019/CHEMBL4495564]
NPT21762	Single protein	Lysine-specific histone demethylase 1	Homo sapiens	IC50	=	600.0	nM	PMID[35820351]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-2.58	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-19.65	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT21762	Single protein	Lysine-specific histone demethylase 1	Homo sapiens	IC50	=	600.0	nM	PMID[33581557]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	5.6	%	PMID[36651644]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5259	Individual protein	Transient receptor potential cation channel subfamily M member 8	Homo sapiens	IC50	=	1000.0	nM	PMID[27437828]
NPT21762	Single protein	Lysine-specific histone demethylase 1	Homo sapiens	IC50	=	600.0	nM	PMID[35101649]
NPT21762	Single protein	Lysine-specific histone demethylase 1	Homo sapiens	IC50	=	600.0	nM	PMID[33619958]
NPT29430	Single protein	Neuronal acetylcholine receptor protein alpha-4 subunit	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	5.3	%	PMID[36651644]
NPT4729	Individual protein	Cholecystokinin B receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
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]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Response	=	65.4	%	PMID[12166946]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	19.95	nM	PMID[12166946]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Hill coefficient	=	2.0	n.a.	PMID[8759633]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	40.0	nM	PMID[19951840]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	20.0	nM	PMID[19361197]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	2.512	nM	PMID[20381363]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Emax	=	97.0	%	PMID[20381363]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Activity	=	0.01	uM	PMID[16408004]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Ki	=	6.0	nM	PMID[20947352]
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT583	Individual protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	2818.4	nM	PubChem BioAssay data set
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	89125.1	nM	PubChem BioAssay data set
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	3.9	nM	PMID[22257892]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Efficacy	=	78.6	%	PMID[22257892]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Potency	n.a.	6.5	nM	PubChem BioAssay data set
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Potency	n.a.	32.1	nM	PubChem BioAssay data set
NPT445	Individual protein	Peripheral myelin protein 22	Rattus norvegicus	Potency	n.a.	9074.3	nM	PubChem BioAssay data set
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Potency	n.a.	91.2	nM	PubChem BioAssay data set
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-6.53	%	PMID[23062825]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	11.4	%	DOI[10.1007/s00044-008-9122-3]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	IC50	=	8.0	nM	PMID[25666822]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	5.3	nM	PMID[25666822]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Ki	=	1140.0	nM	PMID[28892388]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Ki	=	2530.0	nM	PMID[28892388]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Ratio	=	1.885	n.a.	PMID[29685681]
NPT21750	Lipid	Lipid bilayer	n.a.	Activity	=	18.0	uM	PMID[28654265]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	870.0	nM	PMID[29543451]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	FC	=	1.13	n.a.	PMID[29543451]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	FC	=	2.81	n.a.	PMID[29543451]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Ratio	=	6.09	n.a.	PMID[29543451]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	870.96	nM	PMID[29543451]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	1000.0	nM	PMID[29722529]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Ki	=	1070.0	nM	PMID[31702924]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	25.9	nM	PMID[31702924]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	7.2	nM	PMID[31104785]
NPT21750	Lipid	Lipid bilayer	n.a.	deltaG	=	-0.5	kcal/mol	PMID[32945672]
NPT21750	Lipid	Lipid bilayer	n.a.	deltaG	=	-0.6	kcal/mol	PMID[32945672]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Efficacy	=	79.0	%	PMID[33136399]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Activity	=	11.0	%	PMID[33356266]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	30200.0	nM	PMID[32686940]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	44.8	nM	PMID[33385210]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	IC50	=	8.0	nM	PMID[37192374]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	IC50	=	420.0	nM	PMID[36395649]
NPT5975	Individual protein	Cyclooxygenase-1	Rattus norvegicus	AC50	=	21999.9	nM	PMID[37468498]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Efficacy	=	100.0	%	PMID[36008373]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[36008373]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	29.0	nM	PMID[36008373]
NPT28814	Single protein	Ghrelin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	EC50	=	5.0	nM	PMID[37192374]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	IC50	=	313.0	nM	PMID[36395649]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Efficacy	=	78.6	%	PMID[37192374]
NPT472	Individual protein	Vanilloid receptor	Homo sapiens	Inhibition	=	96.74	%	PMID[35512566]
NPT5472	Individual protein	Tyrosyl-tRNA synthetase	Homo sapiens	Ki	=	42000.0	nM	DOI[10.1016/S0960-894X(97)00434-4]
NPT468	Individual protein	Vanilloid receptor	Rattus norvegicus	Ki	=	2000.0	nM	PMID[8759633]
NPT468	Individual protein	Vanilloid receptor	Rattus norvegicus	Ki	=	1800.0	nM	PMID[12825950]
NPT468	Individual protein	Vanilloid receptor	Rattus norvegicus	EC50	=	44.8	nM	PMID[19135377]
NPT468	Individual protein	Vanilloid receptor	Rattus norvegicus	Ki	=	1700.0	nM	PMID[12825950]
NPT468	Individual protein	Vanilloid receptor	Rattus norvegicus	Ki	=	1808.0	nM	PMID[19135377]
NPT468	Individual protein	Vanilloid receptor	Rattus norvegicus	IC50	=	19.0	nM	PMID[20947352]
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT53	Individual protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	89125.1	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	158489.3	nM	PubChem BioAssay data set
NPT62	Individual protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	756.9	nM	PubChem BioAssay data set
NPT4515	Individual protein	NADH-ubiquinone oxidoreductase chain 1	Bos taurus	IC50	=	52480.75	nM	PMID[8573592]
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	7943.3	nM	PubChem BioAssay data set
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	56000.0	nM	PMID[31331653]
NPT439	Individual protein	Butyrylcholinesterase	Homo sapiens	Inhibition	=	20.0	%	PMID[33356266]
NPT425	Individual protein	Serotonin 3a (5-HT3a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT543	Individual protein	Pregnane X receptor	Homo sapiens	AC50	=	12000.0	nM	PMID[37468498]
NPT543	Individual protein	Pregnane X receptor	Homo sapiens	AC50	=	10999.9	nM	PMID[37468498]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3118	Cell line	Cell line	Homo sapiens	ED50	=	3.0	ug	PMID[15771431]
NPT347	Cell line	Lymphoblastoid cells	Homo sapiens	Potency	=	79432.8	nM	PubChem BioAssay data set
NPT347	Cell line	Lymphoblastoid cells	Homo sapiens	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	IC50	=	49410.0	nM	PMID[29685681]
NPT165	Cell line	HeLa	Homo sapiens	IC50	>	50000.0	nM	PMID[29685681]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	49970.0	nM	PMID[29685681]
NPT2297	Cell line	ASPC1	Homo sapiens	Inhibition	=	73.0	%	PMID[31336310]
NPT1535	Cell line	U-87 MG	Homo sapiens	IC50	>	100000.0	nM	PMID[31104785]
NPT169	Cell line	B16-F10	Mus musculus	IC50	>	100000.0	nM	PMID[31104785]
NPT1383	Cell line	A2058	Homo sapiens	IC50	>	100000.0	nM	PMID[31104785]
NPT519	Cell line	SH-SY5Y	Homo sapiens	EC50	=	14020.0	nM	PMID[31541868]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	120000.0	nM	PMID[32686940]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	281.3	mm3	PMID[32686940]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	30660.0	nM	PMID[34795858]
NPT146	Cell line	SK-OV-3	Homo sapiens	IC50	=	22030.0	nM	PMID[34795858]
NPT396	Cell line	T47D	Homo sapiens	IC50	=	100000.0	nM	PMID[33508189]
NPT15	Cell line	Jurkat	Homo sapiens	IC50	~	128000.0	nM	PMID[37000154]
NPT547	Cell line	BGC-823	Homo sapiens	IC50	=	4659.0	nM	PMID[33581557]
NPT2410	Cell line	NCI-H1299	Homo sapiens	IC50	>=	200000.0	nM	PMID[37000154]
NPT83	Cell line	MCF7	Homo sapiens	IC50	~	53000.0	nM	PMID[37000154]
NPT169	Cell line	B16-F10	Mus musculus	IC50	=	117000.0	nM	PMID[37000154]
NPT76	Cell line	C6	Rattus norvegicus	Activity	=	20.0	%	PMID[33508189]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	100000.0	nM	PMID[33508189]
NPT397	Cell line	NCI-H460	Homo sapiens	Activity	=	7.25	%	PMID[34795858]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	40160.0	nM	PMID[34795858]
NPT397	Cell line	NCI-H460	Homo sapiens	Activity	=	7.17	%	PMID[34795858]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	19011.5	nM	PubChem BioAssay data set
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	1.12	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	0.1538	n.a.	DOI[10.1101/2020.04.21.054387]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.12	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[36008373]
NPT28438	Unchecked	Unchecked	n.a.	HC50	>	200.0	ug ml-1	PMID[36510819]
NPT5473	Organism	Diaprepes abbreviatus	Diaprepes abbreviatus	Activity	=	1.02	cm2	PMID[21370392]
NPT5474	Organism	Schistocerca americana	Schistocerca americana	Activity	=	1.08	cm2	PMID[21370392]
NPT2709	Organism	Bacillus subtilis subsp. subtilis str. 168	Bacillus subtilis subsp. subtilis str. 168	MIC	=	63000.0	nM	DOI[10.1039/C0MD00207K]
NPT23195	Subcellular	Cell membrane	Bacteria	Activity	n.a.	n.a.	n.a.	PMID[36510819]
NPT29392	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT24765	Cell line	SK-MEL-25	Homo sapiens	IC50	>	100000.0	nM	PMID[31104785]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	50.0	ug.mL-1	PMID[32387838]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	50.0	ug.mL-1	PMID[36510819]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	50.0	ug.mL-1	PMID[36510819]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	47276.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	60011.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	21293	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	29849.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	16774.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	15074.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	23710.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	18821.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	53045.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3346.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	16982.44	nM	PMID[8573592]
NPT2	Others	Unspecified	n.a.	IC50	=	134896.29	nM	PMID[8573592]
NPT2	Others	Unspecified	n.a.	Inhibition	=	20.0	%	PMID[8573592]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1412.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT20596	Phenotype	Hepatotoxicity	n.a.	DILI positive/negative	=	0.0	n.a.	PMID[22194678]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	15.0	umol.kg-1	PMID[8360882]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	10.3	umol.kg-1	PMID[8960554]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	962.0	umol.kg-1	PMID[8960554]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	5.72	umol.kg-1	PMID[8960554]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.099	mg/ml	PMID[19285756]
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC50	=	260.0	nM	PMID[8360882]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Dose	=	0.018	uM kg-1	PMID[8960554]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BP	=	-49.5	mmHg	PMID[7908697]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	DOSE	=	0.001	mg.kg-1	PMID[7908697]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	300.0	nM	PMID[8027976]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	40.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	433.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	75.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	150.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	25330000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	104.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	570.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	554.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1776.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	121.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	124.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.02	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	145.37	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	59000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	15.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASO	=	0.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	231.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	12823.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	176.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	735.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	0.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	1.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5550000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.43	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	129700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	13970.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	92.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.37	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	376300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.03	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	5.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.0	/100WBC	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1334000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	50.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	41000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	314.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	93.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	183.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	24330000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	107.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	680.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	629.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.1	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1530.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	471.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	126.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.84	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	145.1	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	62000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	17.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	118.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	14371.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	374.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1135.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5310000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	33.03	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	125300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	16000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	89.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.6	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	379300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.17	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	2.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1256670.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	44.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	43300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	316.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	71.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	173.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	27670000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	103.5	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	756.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	217.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.2	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1416.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	119.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	116.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.75	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	147.2	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	61300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	11.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	0.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	7477.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	60.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	496.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5280000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	33.53	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	127000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	8030.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	92.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.13	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	379000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.63	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	6.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.33	/100WBC	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1342330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	52.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	40700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	391.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	83.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	180.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	25670000.0	nM	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	105.33	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	620.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	166.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1770.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	115.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	131.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.01	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	146.17	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	60300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	18.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	117.33	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	12147.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	58.67	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1243.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	1.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5710000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.97	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	133300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	13570.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	88.67	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.4	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	381300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.27	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	10.0	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1274000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
n.a.	n.a.	LogP	=	3.74	n.a.	PMID[36395649]
Mus musculus	Liver	CL	=	212.0	mL.min-1.kg-1	PMID[36008373]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Rattus norvegicus	LD50	=	161.2	mg.kg-1	PMID[29685681]

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 NPC255550 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	12506
0.1-0.2	33776
0.2-0.3	3281
0.3-0.4	253
0.4-0.5	26
0.5-0.6	7
0.6-0.7	1
0.7-0.8	1
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC308885
0.8364	Intermediate Similarity	NPC6854
0.7593	Intermediate Similarity	NPC285078
0.7593	Intermediate Similarity	NPC130595
0.7593	Intermediate Similarity	NPC93882
0.7593	Intermediate Similarity	NPC255540
0.75	Intermediate Similarity	NPC218530
0.6825	Remote Similarity	NPC275027
0.5781	Remote Similarity	NPC603355
0.5556	Remote Similarity	NPC53596
0.5385	Remote Similarity	NPC483621
0.5385	Remote Similarity	NPC483622
0.5303	Remote Similarity	NPC160120
0.5303	Remote Similarity	NPC289330
0.5152	Remote Similarity	NPC483619

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC255550 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	2180
0.1-0.2	6707
0.2-0.3	255
0.3-0.4	4
0.4-0.5	0
0.5-0.6	1
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	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD3144	Phase 3
1.0	High Similarity	NPD3145	Phase 4
0.7593	Intermediate Similarity	NPD2674	Phase 3
0.5143	Remote Similarity	NPD7153	Discontinued

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