NPASS Compound

Natural Product: NPC483291

Natural Product ID	NPC483291
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JWZZKOKVBUJMES-UHFFFAOYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	3779
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0000134] Phenols [CHEMONTID:0001286] Benzenediols [CHEMONTID:0000135] Catechols

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 32 32 0 0 0 0 0 0 0 0999 V2000 -3.2649 -0.8525 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 -0.2305 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 1.2379 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 -0.5664 0.9842 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 -0.1186 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.5450 1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -0.2045 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 -0.8484 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 -0.5580 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0874 0.3861 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 1.0327 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 0.7373 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 1.9802 -1.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 0.6753 -0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -1.9459 1.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -1.9585 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -0.6207 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -0.4063 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 -0.6854 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 1.5574 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 1.8498 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6466 1.4791 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1973 -1.5943 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 0.9895 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -0.6349 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 -0.0788 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -1.5999 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -1.0772 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 1.2615 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 2.3739 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 1.2421 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 -2.2770 0.5342 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 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 6 15 1 0 12 7 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 3 22 1 0 4 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 8 27 1 0 9 28 1 0 12 29 1 0 13 30 1 0 14 31 1 0 15 32 1 0 M END

Standard InCHIKey	JWZZKOKVBUJMES-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
SMILES	CC(C)NCC(c1ccc(c(c1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	211.12	Volume:	219.714 ? Van der Waals volume.
Dense:	0.961	LogP:	-0.463 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.051 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-0.678 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	4.0	Rigid Bonds:	6.0
TPSA:	72.72 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	4.0	Rings:	1.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.563	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.599	Fsp³:	0.455
MCE-18:	16.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	1	PAINS Alert:	1
Colloidal aggregators:	0.072	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.008 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.079 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.014	Promiscuous compounds:	0.983

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.459	MDCK Permeability:	-5.001
Pgp-inhibitor:	0.0	Pgp-substrate:	0.109
PAMPA:	0.955 ? 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):	0.002
20% Bioavailability (F20%):	0.96	30% Bioavailability (F30%):	0.891
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.935
Plasma Protein Binding (PPB):	35.682%	Volume Distribution (VD):	0.129
Fu:	63.772% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.737
OATP1B3 inhibitor:	0.84	BCRP inhibitor:	0.003
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.075	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.992	CYP2D6-substrate:	0.063
CYP3A4-inhibitor:	0.001	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.04
HLM stability:	0.991 ? 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):

17.977

Half-life (T1/2):

2.067

ADMET: Toxicity

hERG Blockers:	0.209	hERG Blockers (10um):	0.631
Human Hepatotoxicity (H-HT):	0.343	Drug-induced Liver Injury (DILI):	0.002
AMES Toxicity:	0.072	Rat Oral Acute Toxicity:	0.423
Maximum Recommended Daily Dose:	0.942	Skin Sensitization:	0.588
Carcinogencity:	0.084	Eye Corrosion:	0.042
Eye Irritation:	0.351	Respiratory Toxicity:	0.918
Drug-induced Neurotoxicity:	0.068	Ototoxicity:	0.877
Hematotoxicity:	0.083	Drug-induced Nephrotoxicity:	0.036
Genotoxicity:	0.98	RPMI-8226 Immunitoxicity:	0.01
A549 Cytotoxicity:	0.016	Hek293 Cytotoxicity:	0.014
BCF:	0.513 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	2.748 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.21 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.615 ? 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
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.carres.2012.01.012]
NPO6158	Jasminum multiflorum	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2607347]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26562741]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29517238]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31625751]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	Along the Valencian coast, Spain	2020-Jun&Jul	PMID[35161358]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6158	Jasminum multiflorum	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Herb	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO6158	Jasminum multiflorum	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	17
EC50	94
Ki	25
EC20	1
Kd	8
ED50	16
Ratio	10
Activity	21
ED25	5
FC	4
Inhibition	8
AC50	95
Intrinsic activity	1
Emax	2
Ratio EC50	7
Ratio Ki	1
pD2	1
TIME	1
Selectivity ratio	1
Potency	2

Activity Type	# Activity
Individual protein	221
Cell line	4
Protein family	11
Single protein	11
Organism	30
Selectivity group	2
Others	31
Tissue	5
Unchecked	4
Non-molecular	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	1000.0	nM	DOI[10.1016/S0960-894X(96)00603-8]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	87.1	nM	PMID[12502364]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	87.0	nM	PMID[12502364]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	3.162	nM	PMID[11806709]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	0.1585	nM	PMID[11806709]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	1.0	nM	PMID[11806709]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	Ki	=	1584.89	nM	PMID[10377236]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Ki	=	676.08	nM	PMID[10377236]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	Ki	=	18620.87	nM	PMID[10377236]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	0.97	nM	PMID[15603933]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	0.084	nM	PMID[15603933]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	2.0	nM	PMID[15603933]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	3.162	nM	PMID[16640337]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	0.1585	nM	PMID[16640337]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	1.0	nM	PMID[16640337]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	0.97	nM	PMID[18307290]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	0.084	nM	PMID[18307290]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	Ratio	=	1.0	n.a.	PMID[18307290]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	5.8	nM	PMID[18083578]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	3.9	nM	PMID[18083578]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	Activity	=	1.26	n.a.	PMID[18077343]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	0.97	nM	PMID[18752946]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	0.084	nM	PMID[18752946]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	39.81	nM	PMID[19317397]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	7.943	nM	PMID[19317397]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	39.81	nM	PMID[19317397]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	0.97	nM	PMID[18553954]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	0.084	nM	PMID[18553954]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	2.0	nM	PMID[18553954]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	0.97	nM	PMID[19366244]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	2.0	nM	PMID[19366244]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	0.84	nM	PMID[19366244]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	0.97	nM	PMID[18651730]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	0.084	nM	PMID[18651730]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	2.0	nM	PMID[18651730]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	100.0	nM	PMID[19362005]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	3.0	nM	PMID[19362005]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	12.0	nM	PMID[19362005]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	100.0	nM	PMID[19232786]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	3.0	nM	PMID[19232786]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	12.0	nM	PMID[19232786]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Kd	=	50.0	nM	PMID[19168263]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	100.0	nM	PMID[19581100]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	1000.0	nM	PMID[19581100]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	3.0	nM	PMID[19581100]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	1000.0	nM	PMID[19581100]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	12.0	nM	PMID[19581100]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	1000.0	nM	PMID[19581100]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	2.0	nM	PMID[19608416]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	0.84	nM	PMID[19608416]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	39.81	nM	PMID[20462258]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	7.943	nM	PMID[20462258]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	39.81	nM	PMID[20462258]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	39.81	nM	PMID[21652207]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	39.81	nM	PMID[21696967]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	7.943	nM	PMID[21696967]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	39.81	nM	PMID[21696967]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	39.81	nM	PMID[21925889]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	7.943	nM	PMID[21925889]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	39.81	nM	PMID[21925889]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Kd	=	251.19	nM	PMID[23954364]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Activity	=	100.0	%	PMID[24326276]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	0.2	nM	PMID[24326276]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Ki	=	2.44	nM	PMID[24326276]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Ki	=	192.0	nM	PMID[24326276]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	86.0	nM	PMID[26125514]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Ki	=	46.0	nM	PMID[27132867]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	Ki	>	50000.0	nM	PMID[27132867]
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	Ki	=	48000.0	nM	PMID[27132867]
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	Ki	=	12000.0	nM	PMID[27132867]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	Ki	=	4700.0	nM	PMID[27132867]
NPT245	Individual protein	Dopamine D4 receptor	Homo sapiens	Ki	=	2900.0	nM	PMID[27132867]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	87.0	nM	PMID[27132867]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	120.0	nM	PMID[27132867]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	3.2	nM	PMID[28355078]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	13.0	nM	PMID[28355078]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	86.0	nM	PMID[28355078]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	0.7	nM	PMID[29517238]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	0.3162	nM	PMID[29751236]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	3.162	nM	PMID[29751236]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	EC50	=	53.7	nM	PMID[29751236]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	3.162	nM	PMID[30392952]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	0.3162	nM	PMID[30392952]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	1.2	nM	PMID[31625751]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Kd	=	740.0	nM	PMID[27239696]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Kd	=	130.0	nM	PMID[27239696]
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	FC	=	135.8	n.a.	PMID[27397500]
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	FC	=	100.1	n.a.	PMID[27397500]
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	FC	=	11.8	n.a.	PMID[27397500]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT248	Individual protein	Estrogen receptor beta	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT245	Individual protein	Dopamine D4 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	1000.0	nM	PMID[35360904]
NPT1647	Individual protein	Vasopressin V2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1546	Individual protein	Solute carrier family 22 member 3	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[36067397]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2719	Individual protein	Voltage-gated L-type calcium channel alpha-1C subunit	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	=	2116.6	nM	PMID[37468498]
NPT1814	Individual protein	Glucagon receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	147.91	nM	PMID[38060818]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	EC50	=	1.259	nM	PMID[34273662]
NPT1410	Individual protein	GABA receptor alpha-1 subunit	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT247	Individual protein	Endothelin receptor ET-A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2879	Individual protein	Equilibrative nucleoside transporter 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	=	19.8	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Intrinsic activity	=	100.0	%	PMID[34273662]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	=	9424.1	nM	PMID[37468498]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1163	Individual protein	Glutamate (NMDA) receptor subunit zeta 1	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT297	Individual protein	Neurokinin 1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	0.2138	nM	PMID[34273662]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	=	20290.8	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	=	928.4	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	AC50	=	593.5	nM	PMID[37468498]
NPT1464	Individual protein	Phosphodiesterase 4D	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	EC50	=	5.954	nM	PMID[35360904]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	Emax	=	100.0	%	PMID[38060818]
NPT259	Individual protein	Melanocortin receptor 4	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT4558	Individual protein	Beta-1 adrenergic receptor	Rattus norvegicus	IC50	=	5.3	nM	PMID[1354264]
NPT4558	Individual protein	Beta-1 adrenergic receptor	Rattus norvegicus	IC50	=	600.0	nM	PMID[1354264]
NPT4558	Individual protein	Beta-1 adrenergic receptor	Rattus norvegicus	Ki	=	670.0	nM	PMID[1672155]
NPT4913	Individual protein	Beta-1 adrenergic receptor	Cavia porcellus	EC50	=	6.0	nM	PMID[1672155]
NPT4558	Individual protein	Beta-1 adrenergic receptor	Rattus norvegicus	EC20	=	0.15	nM	PMID[12502364]
NPT968	Protein family	Adrenergic receptor alpha-1	Rattus norvegicus	Ki	=	35500.0	nM	PMID[8230093]
NPT4558	Individual protein	Beta-1 adrenergic receptor	Rattus norvegicus	Ki	=	80.0	nM	PMID[8230093]
NPT968	Protein family	Adrenergic receptor alpha-1	Rattus norvegicus	Ki	=	35500.0	nM	PMID[1313109]
NPT4558	Individual protein	Beta-1 adrenergic receptor	Rattus norvegicus	Ki	=	80.0	nM	PMID[1313109]
NPT4913	Individual protein	Beta-1 adrenergic receptor	Cavia porcellus	ED50	=	2.2	uM	PMID[619150]
NPT4913	Individual protein	Beta-1 adrenergic receptor	Cavia porcellus	ED50	=	1.3	uM	PMID[619150]
NPT4913	Individual protein	Beta-1 adrenergic receptor	Cavia porcellus	ED50	=	2.1	10'-8M	PMID[20504]
NPT4913	Individual protein	Beta-1 adrenergic receptor	Cavia porcellus	ED25	=	3.4	nM	PMID[20504]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	>	1000000.0	nM	PMID[21965623]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	>	986200.0	nM	PMID[22961681]
NPT5318	Individual protein	Corticotropin releasing factor receptor 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5301	Individual protein	Motilin receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT30134	Single protein	Gastric inhibitory polypeptide receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT29803	Single protein	POU domain, class 2, transcription factor 1	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[36067397]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT4333	Protein family	Adrenergic receptor beta	Rattus norvegicus	IC50	=	325.0	nM	PMID[2887658]
NPT4333	Protein family	Adrenergic receptor beta	Rattus norvegicus	EC50	=	7.0	nM	PMID[1672155]
NPT972	Protein family	Adrenergic receptor alpha	Rattus norvegicus	IC50	>	100000.0	nM	PMID[6124637]
NPT4333	Protein family	Adrenergic receptor beta	Rattus norvegicus	IC50	=	100.0	nM	PMID[6124637]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	17.95	%	DOI[10.6019/CHEMBL4495564]
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	AC50	>	100000.0	nM	PMID[37468498]
NPT29430	Single protein	Neuronal acetylcholine receptor protein alpha-4 subunit	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4729	Individual protein	Cholecystokinin B receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT3735	Individual protein	Neurotensin receptor 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT6179	Individual protein	POU domain, class 2, transcription factor 2	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[36067397]
NPT3952	Individual protein	Endothelin receptor ET-B	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4915	Individual protein	Beta-3 adrenergic receptor	Rattus norvegicus	EC50	=	13.0	nM	PMID[1354264]
NPT970	Protein family	Adrenergic receptor alpha-1	Homo sapiens	EC50	=	1.5	nM	PMID[1354264]
NPT4914	Individual protein	Beta-2 adrenergic receptor	Cavia porcellus	EC50	=	58.0	nM	PMID[1672155]
NPT4630	Individual protein	Beta-2 adrenergic receptor	Bos taurus	Kd	=	330.0	nM	PMID[2993621]
NPT4630	Individual protein	Beta-2 adrenergic receptor	Bos taurus	Ki	=	110.0	nM	PMID[8230093]
NPT4915	Individual protein	Beta-3 adrenergic receptor	Rattus norvegicus	ED50	=	0.16	mg.kg-1	PMID[1350309]
NPT1386	Protein family	Adrenergic receptor beta	Homo sapiens	EC50	=	30.0	nM	PMID[6124637]
NPT4915	Individual protein	Beta-3 adrenergic receptor	Rattus norvegicus	EC50	=	87.1	nM	PMID[11311067]
NPT4630	Individual protein	Beta-2 adrenergic receptor	Bos taurus	Ki	=	110.0	nM	PMID[1313109]
NPT4914	Individual protein	Beta-2 adrenergic receptor	Cavia porcellus	EC50	=	31.62	nM	PMID[22297114]
NPT4914	Individual protein	Beta-2 adrenergic receptor	Cavia porcellus	EC50	=	28.84	nM	PMID[23375225]
NPT4914	Individual protein	Beta-2 adrenergic receptor	Cavia porcellus	EC50	=	31.62	nM	PMID[24300734]
NPT4914	Individual protein	Beta-2 adrenergic receptor	Cavia porcellus	EC50	=	31.64	nM	PMID[24300734]
NPT4914	Individual protein	Beta-2 adrenergic receptor	Cavia porcellus	ED50	=	7.8	10'-8M	PMID[619150]
NPT4914	Individual protein	Beta-2 adrenergic receptor	Cavia porcellus	ED50	=	2.1	10'-8M	PMID[619150]
NPT4914	Individual protein	Beta-2 adrenergic receptor	Cavia porcellus	ED50	=	7.1	nM	PMID[20504]
NPT4914	Individual protein	Beta-2 adrenergic receptor	Cavia porcellus	Kd	=	17.78	nM	PMID[25592716]
NPT4914	Individual protein	Beta-2 adrenergic receptor	Cavia porcellus	Kd	=	25.12	nM	PMID[25592716]
NPT712	Individual protein	Bile salt export pump	Rattus norvegicus	IC50	>	1000000.0	nM	PMID[21965623]
NPT26430	Single protein	Beta-1 adrenergic receptor	Mus musculus	Ki	=	220.0	nM	PMID[27132867]
NPT4914	Individual protein	Beta-2 adrenergic receptor	Cavia porcellus	EC50	=	7.9	nM	PMID[31625751]
NPT20859	Single protein	Neuropeptide Y receptor type 2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	-1.239	%	PMID[38318365]
NPT5975	Individual protein	Cyclooxygenase-1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	=	17999.9	nM	PMID[37468498]
NPT28448	Single protein	Corticotropin releasing factor receptor 2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT28814	Single protein	Ghrelin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT6127	Individual protein	Bradykinin B1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT28787	Single protein	Voltage-gated N-type calcium channel alpha-1B subunit	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT4663	Individual protein	Beta-2 adrenergic receptor	Canis lupus familiaris	IC50	=	1000.0	nM	PMID[1354264]
NPT4663	Individual protein	Beta-2 adrenergic receptor	Canis lupus familiaris	IC50	=	0.1	nM	PMID[12502364]
NPT4632	Individual protein	Beta-2 adrenergic receptor	Rattus norvegicus	IC50	=	0.1	nM	PMID[12502364]
NPT969	Protein family	Adrenergic receptor alpha-2	Rattus norvegicus	Ki	=	21000.0	nM	PMID[8230093]
NPT4663	Individual protein	Beta-2 adrenergic receptor	Canis lupus familiaris	IC50	=	0.1	nM	PMID[11311067]
NPT969	Protein family	Adrenergic receptor alpha-2	Rattus norvegicus	Ki	=	21000.0	nM	PMID[1313109]
NPT543	Individual protein	Pregnane X receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT425	Individual protein	Serotonin 3a (5-HT3a) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT306	Cell line	PC-3	Homo sapiens	FC	=	0.955	n.a.	PMID[16680159]
NPT4727	Cell line	C3H 10T1/2	Mus musculus	Activity	=	291.3	%	PMID[21330134]
NPT4727	Cell line	C3H 10T1/2	Mus musculus	EC50	=	19.0	nM	PMID[21330134]
NPT520	Cell line	3T3-L1	Mus musculus	Activity	=	322.0	%	PMID[28760530]
NPT18771	Protein family	Beta-adrenergic receptor	Mus musculus	EC50	=	980.0	nM	PMID[2859372]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.07	%	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.	Ratio EC50	>	168.0	n.a.	PMID[35360904]
NPT28438	Unchecked	Unchecked	n.a.	pD2	=	7.84	n.a.	PMID[34273662]
NPT28438	Unchecked	Unchecked	n.a.	Selectivity ratio	=	0.77	n.a.	PMID[34273662]
NPT27601	Tissue	Trachea	Cavia porcellus	Activity	=	100.0	%	PMID[35360904]
NPT28438	Unchecked	Unchecked	n.a.	Emax	=	180.57	%	PMID[34273662]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Inhibition	=	49.0	%	PMID[85712]
NPT938	Organism	Cavia porcellus	Cavia porcellus	TIME	=	0.05167	hr	PMID[34273662]
NPT5998	Organism	Mustela putorius furo	Mustela putorius furo	EC50	=	87.1	nM	PMID[11311067]
NPT18776	Selectivity group	Beta-2 adrenergic receptor and beta-3 adrenergic receptor	Homo sapiens	Ratio	=	2.1	n.a.	PMID[15603933]
NPT18776	Selectivity group	Beta-2 adrenergic receptor and beta-3 adrenergic receptor	Homo sapiens	Ratio EC50	=	0.1	n.a.	PMID[16640337]
NPT4557	Others	Adrenergic receptor beta; ADRB1 & ADRB3	Homo sapiens	Ratio EC50	=	0.3	n.a.	PMID[16640337]
NPT4763	Tissue	Heart	Mus musculus	Activity	=	334.0	bpm	PMID[23072318]
NPT4763	Tissue	Heart	Mus musculus	Activity	=	-5882.0	cmH2O/ms	PMID[23072318]
NPT4763	Tissue	Heart	Mus musculus	Activity	=	5330.0	cmH2O/ms	PMID[23072318]
NPT4763	Tissue	Heart	Mus musculus	Activity	=	157.0	cmH2O	PMID[23072318]
NPT2	Others	Unspecified	n.a.	Kd	=	0.00000098	n.a.	PMID[2859372]
NPT2	Others	Unspecified	n.a.	Ratio	=	0.99	n.a.	PMID[12502364]
NPT2	Others	Unspecified	n.a.	Ratio	=	0.1	n.a.	PMID[11806709]
NPT2	Others	Unspecified	n.a.	Ratio	=	0.3	n.a.	PMID[11806709]
NPT2	Others	Unspecified	n.a.	Ratio EC50	=	0.087	n.a.	PMID[18307290]
NPT2	Others	Unspecified	n.a.	EC50	=	199526231.5	nM	PMID[19317397]
NPT2	Others	Unspecified	n.a.	EC50	=	1000000000.0	nM	PMID[19317397]
NPT2	Others	Unspecified	n.a.	Ratio EC50	=	0.087	n.a.	PMID[18553954]
NPT2	Others	Unspecified	n.a.	Ratio EC50	=	2.1	n.a.	PMID[18553954]
NPT2	Others	Unspecified	n.a.	Ratio EC50	=	0.087	n.a.	PMID[18752946]
NPT2	Others	Unspecified	n.a.	Ratio	=	0.087	n.a.	PMID[18651730]
NPT2	Others	Unspecified	n.a.	Activity	=	48.0	%	PMID[16799554]
NPT2	Others	Unspecified	n.a.	IC50	=	370.0	nM	PMID[16799554]
NPT2	Others	Unspecified	n.a.	IC50	=	150.0	nM	PMID[16799554]
NPT2	Others	Unspecified	n.a.	Ki	=	90.0	nM	PMID[16799554]
NPT2	Others	Unspecified	n.a.	Ki	=	50.0	nM	PMID[16799554]
NPT2	Others	Unspecified	n.a.	Activity	=	214.39	%	PMID[21330134]
NPT2	Others	Unspecified	n.a.	Activity	=	0.3	mM	PMID[191614]
NPT2	Others	Unspecified	n.a.	Activity	=	3.12	umol	PMID[191614]
NPT2	Others	Unspecified	n.a.	ED50	=	7.1	nM	PMID[19629]
NPT27	Others	Unspecified	n.a.	ED25	=	3.4	nM	PMID[19629]
NPT2	Others	Unspecified	n.a.	Ratio	=	1.0	n.a.	PMID[19629]
NPT2	Others	Unspecified	n.a.	Ratio	=	0.48	n.a.	PMID[19629]
NPT2	Others	Unspecified	n.a.	Ratio	=	1.0	n.a.	PMID[619150]
NPT2	Others	Unspecified	n.a.	ED50	=	7.1	10'-9M	PMID[20503]
NPT2	Others	Unspecified	n.a.	ED25	=	3.4	10'-9M	PMID[20503]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	260.0	n.a.	PMID[27132867]
NPT2	Others	Unspecified	n.a.	Ki	=	78000.0	nM	PMID[27132867]
NPT2	Others	Unspecified	n.a.	Ki	=	5700.0	nM	PMID[27132867]
NPT2	Others	Unspecified	n.a.	Ratio	=	0.99	n.a.	PMID[29751236]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT938	Organism	Cavia porcellus	Cavia porcellus	ED50	=	1.5	M	PMID[3783603]
NPT938	Organism	Cavia porcellus	Cavia porcellus	IC50	=	150.0	nM	PMID[6150113]
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC50	=	6.2	nM	PMID[7277389]
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC50	=	3.2	nM	PMID[7277389]
NPT938	Organism	Cavia porcellus	Cavia porcellus	ED50	=	1.5	M	PMID[3783604]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED50	=	0.001	mg.kg-1	PMID[6453996]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED25	=	1.0	ug kg-1	PMID[6453996]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Potency	=	0.11	nM kg-1	PMID[7277389]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Potency	=	0.35	nM kg-1	PMID[7277389]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED50	=	0.0014	umol.kg-1	PMID[6115058]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED50	=	0.0008	umol.kg-1	PMID[6115058]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED25	=	0.019	ug/kg	PMID[894683]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED50	=	0.000069	mg.kg-1	PMID[894683]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Inhibition	>	70.0	%	PMID[950653]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Inhibition	=	20.0	%	PMID[950653]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Activity	>	60.0	%	PMID[950653]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Activity	=	40.0	%	PMID[950653]
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Activity	=	20.0	%	PMID[950653]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	226.0	nM	PMID[2887658]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	10.0	nM	PMID[11311067]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	0.0006	mg.kg-1	PMID[11311067]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	13.64	pmol/Kg	PMID[35360904]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	27.93	pmol/g	PMID[35360904]

Experimental ADME

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

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC483291 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	29104
0.1-0.2	19424
0.2-0.3	1273
0.3-0.4	45
0.4-0.5	4
0.5-0.6	0
0.6-0.7	3
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7353	Intermediate Similarity	NPC323775
0.7353	Intermediate Similarity	NPC236347
0.6667	Remote Similarity	NPC118522
0.6667	Remote Similarity	NPC115627
0.6667	Remote Similarity	NPC169207

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC483291 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5993
0.1-0.2	2882
0.2-0.3	192
0.3-0.4	36
0.4-0.5	25
0.5-0.6	10
0.6-0.7	4
0.7-0.8	2
0.8-0.85	1
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	NPD601	Phase 4
0.9688	High Similarity	NPD597	Approved
0.8378	Intermediate Similarity	NPD598	Approved
0.7353	Intermediate Similarity	NPD9620	Phase 2
0.7353	Intermediate Similarity	NPD9621	Phase 4
0.6667	Remote Similarity	NPD9384	Phase 4
0.6216	Remote Similarity	NPD602	Phase 4
0.6098	Remote Similarity	NPD5314	Phase 2
0.6	Remote Similarity	NPD9622	Phase 4
0.575	Remote Similarity	NPD1136	Phase 4
0.5682	Remote Similarity	NPD9619	Approved
0.561	Remote Similarity	NPD1132	Approved
0.537	Remote Similarity	NPD2978	Phase 4
0.5349	Remote Similarity	NPD599	Approved
0.5273	Remote Similarity	NPD2977	Approved
0.5227	Remote Similarity	NPD823	Approved
0.5122	Remote Similarity	NPD316	Phase 4
0.5116	Remote Similarity	NPD9381	Approved
0.5111	Remote Similarity	NPD817	Approved

Bioactivity similarity

Similar Natural Products in NPASS

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data