NPASS Compound

Natural Product: NPC334061

Natural Product ID	NPC334061
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	OIGNJSKKLXVSLS-VWUMJDOOSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	5755
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001295] Hydroxysteroids [CHEMONTID:0003095] 21-hydroxysteroids

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 54 57 0 0 0 0 0 0 0 0999 V2000 2.8838 1.1454 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 0.0632 0.6885 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0648 0.5616 1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 0.0424 2.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 -1.1528 2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 -1.6444 2.8817 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -1.6937 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -1.1545 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 -1.7315 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -1.6781 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 -0.4324 -0.7455 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7770 -0.5970 -0.9035 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3119 -0.3119 -2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 -0.0007 -1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 0.1287 -0.4905 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9233 1.1133 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7801 2.2649 -0.4469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0893 0.7626 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0104 -0.6062 1.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 0.4870 -0.1030 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1823 1.8431 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 0.2881 1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 0.6129 1.5102 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1056 -0.2951 0.6822 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5489 1.9589 1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 -1.1549 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 0.7115 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 1.5573 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 1.9851 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 1.4501 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 0.4673 3.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 -2.5779 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 -1.2856 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -2.8150 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -2.5439 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 -1.7638 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 0.4054 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -1.5949 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 -1.2063 -2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 0.5682 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 -0.8678 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 0.8736 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0728 1.3306 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0063 0.9945 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6791 -1.0597 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 2.0290 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 2.0073 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 2.6311 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 -0.7937 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 0.8468 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 0.3777 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -1.3265 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 2.4377 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 -1.6573 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 15 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 15 26 1 1 8 2 1 0 24 11 1 0 24 2 1 0 20 12 1 0 1 27 1 0 1 28 1 0 1 29 1 0 3 30 1 0 4 31 1 0 7 32 1 0 9 33 1 0 9 34 1 0 10 35 1 0 10 36 1 0 11 37 1 6 12 38 1 1 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 21 46 1 0 21 47 1 0 21 48 1 0 22 49 1 0 22 50 1 0 23 51 1 1 24 52 1 1 25 53 1 0 26 54 1 0 M END

Standard InCHIKey	OIGNJSKKLXVSLS-VWUMJDOOSA-N
Standard InCHI	InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES	C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](C(=O)CO)([C@@]3(C)C[C@@H]([C@H]21)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	360.19	Volume:	370.952 ? Van der Waals volume.
Dense:	0.971	LogP:	1.222 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.61 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.465 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	2.0	Rigid Bonds:	22.0
TPSA:	94.83 ? Topological Polar Surface Area.	H-Bond Acceptor:	5.0
H-Bond Donor:	3.0	Rings:	4.0
Heavy Atoms:	5.0

MedChem Properties

QED Drug-Likeness Score:	0.695	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.415	Fsp³:	0.714
MCE-18:	74.667 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.38	Fluc inhibitor:	0.029 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.061 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.249	Promiscuous compounds:	0.988

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.939	MDCK Permeability:	-4.773
Pgp-inhibitor:	0.144	Pgp-substrate:	0.095
PAMPA:	0.761 ? 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):	0.004
20% Bioavailability (F20%):	0.255	30% Bioavailability (F30%):	0.149
50% Bioavailability (F50%):	0.766

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.808	MRP1:	0.846
Plasma Protein Binding (PPB):	83.015%	Volume Distribution (VD):	0.059
Fu:	20.54% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.882
OATP1B3 inhibitor:	0.76	BCRP inhibitor:	0.025
BSEP inhibitor:	0.987

ADMET: Metabolism

CYP1A2-inhibitor:	0.032	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.008	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.018
CYP3A4-inhibitor:	0.996	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.836
HLM stability:	0.221 ? 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):

2.024

Half-life (T1/2):

2.392

ADMET: Toxicity

hERG Blockers:	0.035	hERG Blockers (10um):	0.102
Human Hepatotoxicity (H-HT):	0.794	Drug-induced Liver Injury (DILI):	0.024
AMES Toxicity:	0.165	Rat Oral Acute Toxicity:	0.543
Maximum Recommended Daily Dose:	0.949	Skin Sensitization:	0.756
Carcinogencity:	0.928	Eye Corrosion:	0.006
Eye Irritation:	0.839	Respiratory Toxicity:	0.882
Drug-induced Neurotoxicity:	0.214	Ototoxicity:	0.759
Hematotoxicity:	0.172	Drug-induced Nephrotoxicity:	0.576
Genotoxicity:	0.984	RPMI-8226 Immunitoxicity:	0.074
A549 Cytotoxicity:	0.008	Hek293 Cytotoxicity:	0.195
BCF:	0.624 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.31 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.891 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.187 ? 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
NPO24669	Ferula kuhistanica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757719]
NPO24669	Ferula kuhistanica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12350156]
NPO40131	Ferula penninervis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12502335]
NPO20652	Phytolacca acinosa	Species	Phytolaccaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12932140]
NPO2453	Stachybotrys chartarum	Species	Stachybotryaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24387683]
NPO2453	Stachybotrys chartarum	Species	Stachybotryaceae	Eukaryota	Niphates recondita	Weizhou Island, Beibuwan Bay, Guangxi,China	n.a.	PMID[24387683]
NPO2453	Stachybotrys chartarum	Species	Stachybotryaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28530828]
NPO2453	Stachybotrys chartarum	Species	Stachybotryaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31265296]
NPO2453	Stachybotrys chartarum	Species	Stachybotryaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32966070]
NPO24669	Ferula kuhistanica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40131	Ferula penninervis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2453	Stachybotrys chartarum	Species	Stachybotryaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20652	Phytolacca acinosa	Species	Phytolaccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24669	Ferula kuhistanica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24669	Ferula kuhistanica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20652	Phytolacca acinosa	Species	Phytolaccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20652	Phytolacca acinosa	Species	Phytolaccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20652	Phytolacca acinosa	Species	Phytolaccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2453	Stachybotrys chartarum	Species	Stachybotryaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20652	Phytolacca acinosa	Species	Phytolaccaceae	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
Ki	34
EC50	61
Activity	117
IC50	94
Inhibition	105
ED50	15
AC50	85
Ratio	6
Rm	1
ED40	3
Potency	2

Activity Type	# Activity
Individual protein	252
Cell line	35
Single protein	11
Organism	174
Unchecked	3
No target	1
Protein family	1
Others	25
Non-molecular	17
Tissue	4

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	2.4	nM	PMID[12620078]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	8.0	nM	PMID[12620078]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	2.1	nM	PMID[12620078]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Ki	=	2760.0	nM	PMID[12620078]
NPT1454	Individual protein	Glucocorticoid receptor	Rattus norvegicus	EC50	=	19.6	nM	PMID[12620078]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	25.0	nM	PMID[12620078]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	5.5	fM ml-1	PMID[14736251]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	2.4	nM	PMID[11728194]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	3.3	nM	PMID[11728194]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	97.0	%	PMID[11728194]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	2.6	nM	PMID[11728194]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	99.0	%	PMID[11728194]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	13.8	nM	PMID[15115388]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	211.0	nM	PMID[15115388]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	4.5	nM	PMID[15115388]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	2.4	nM	PMID[15026058]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	8.0	nM	PMID[15026058]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	2.1	nM	PMID[15026058]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	2.4	nM	PMID[11520196]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Ki	=	2762.0	nM	PMID[11520196]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	2.1	nM	PMID[11520196]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	3.8	nM	PMID[11520196]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	8.0	nM	PMID[11520196]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	41.0	nM	PMID[11520196]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	13.8	nM	PMID[15808489]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	4.5	nM	PMID[15808489]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	24.0	nM	PMID[15808489]
NPT1459	Individual protein	Glucocorticoid receptor	Mus musculus	EC50	=	5.7	nM	PMID[15808489]
NPT1459	Individual protein	Glucocorticoid receptor	Mus musculus	EC50	=	3.4	nM	PMID[15808489]
NPT1459	Individual protein	Glucocorticoid receptor	Mus musculus	Inhibition	=	71.0	%	PMID[15808489]
NPT1459	Individual protein	Glucocorticoid receptor	Mus musculus	Inhibition	=	100.0	%	PMID[15808489]
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	IC50	>	42657.95	nM	PMID[16134935]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	31.62	nM	PMID[16821781]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	8.511	nM	PMID[16821781]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	15.0	nM	PMID[17181172]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	4.5	nM	PMID[17467988]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	102.0	%	PMID[17467988]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	24.0	nM	PMID[17467988]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	82.0	%	PMID[17467988]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	5.7	nM	PMID[17467988]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	95.0	%	PMID[17467988]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	3.4	nM	PMID[17467988]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	89.0	%	PMID[17467988]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	5.3	nM	PMID[17553679]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	5.3	nM	PMID[17553679]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	>	1000.0	nM	PMID[17553679]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	4.1	nM	PMID[17553679]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	8.511	nM	PMID[18038970]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	31.62	nM	PMID[18038970]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	98.4	%	PMID[18038970]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	100.3	%	PMID[18038970]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	ED50	=	4.0	nM	PMID[18032610]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	5.3	nM	PMID[18513967]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	5.3	nM	PMID[18513967]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	>	1.0	nM	PMID[18513967]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	4.1	nM	PMID[18513967]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	12.59	nM	PMID[19019676]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	50.12	nM	PMID[19019676]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	81.0	%	PMID[19019676]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	1.5	nM	PMID[19321341]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	15.8	nM	PMID[19321341]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	13.6	nM	PMID[19321341]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	82.7	nM	PMID[19321341]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	2.4	nM	PMID[20334371]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	7.0	nM	PMID[20427184]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	3.0	nM	PMID[20427184]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	94.0	%	PMID[20427184]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	55.0	nM	PMID[20427184]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	99.0	%	PMID[20427184]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	6.6	nM	PMID[20735001]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	15.0	nM	PMID[20735001]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	5.3	nM	PMID[21115247]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	5.3	nM	PMID[21115247]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	4.1	nM	PMID[21115247]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	23.0	nM	PMID[21115247]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	5.3	nM	PMID[21349714]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	5.3	nM	PMID[21349714]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	4.1	nM	PMID[21349714]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	23.0	nM	PMID[21349714]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	26.0	nM	PMID[21349714]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	23.0	nM	PMID[21316964]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	4.1	nM	PMID[21316964]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	5.3	nM	PMID[21316964]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	5.3	nM	PMID[21316964]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	129.0	%	PMID[21324689]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	5.3	nM	PMID[21324689]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	97.0	%	PMID[21324689]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	23.0	nM	PMID[21324689]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	100.0	%	PMID[21324689]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	4.1	nM	PMID[21324689]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	5.3	nM	PMID[21324689]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	26.0	nM	PMID[21324689]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Activity	=	84.0	%	PMID[21324689]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	1.5	nM	PMID[21073190]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	15.8	nM	PMID[21073190]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	13.6	nM	PMID[21073190]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	82.7	nM	PMID[21073190]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	57.4	nM	PMID[21073190]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	Ki	>	5000.0	nM	PMID[21073190]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	21.0	nM	PMID[21899328]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	64.0	nM	PMID[21899328]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	73.9	nM	PMID[21899328]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	14.4	nM	PMID[21899328]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	16.1	nM	PMID[21899328]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	Ki	>	5000.0	nM	PMID[21899328]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	1.5	nM	PMID[21899328]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	15.0	nM	PMID[21963986]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	7.0	nM	PMID[21963986]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	19.0	nM	PMID[21963986]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	16.0	nM	PMID[21963986]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	7.7	nM	PMID[22197391]
NPT1454	Individual protein	Glucocorticoid receptor	Rattus norvegicus	IC50	=	65.4	nM	PMID[22197391]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	340.0	nM	PMID[22197391]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Ki	=	2520.0	nM	PMID[24446728]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	Ki	=	1.14	nM	PMID[24446728]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	15.0	nM	PMID[24656565]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	6.0	nM	PMID[24656565]
NPT1463	Individual protein	Cytochrome P450 2J2	Homo sapiens	IC50	>	50000.0	nM	PMID[23033255]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	6.1	nM	PMID[27810243]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	IC50	>	2000.0	nM	PMID[27810243]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	IC50	>	10000.0	nM	PMID[27810243]
NPT248	Individual protein	Estrogen receptor beta	Homo sapiens	IC50	>	10000.0	nM	PMID[27810243]
NPT1249	Individual protein	Canalicular multispecific organic anion transporter 2	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT1028	Individual protein	Multidrug resistance-associated protein 4	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	7.0	nM	PMID[29424542]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	EC50	=	110.0	nM	PMID[29424542]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	40.0	nM	PMID[29424542]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	300.0	nM	PMID[29424542]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	IC50	=	34000.0	nM	PMID[29424542]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	IC50	>	100000.0	nM	PMID[29424542]
NPT248	Individual protein	Estrogen receptor beta	Homo sapiens	IC50	>	100000.0	nM	PMID[29424542]
NPT1454	Individual protein	Glucocorticoid receptor	Rattus norvegicus	IC50	=	52.0	nM	PMID[29424542]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	IC50	=	13.0	nM	PMID[30384041]
NPT1410	Individual protein	GABA receptor alpha-1 subunit	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT248	Individual protein	Estrogen receptor beta	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	10000.0	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	>	30000.0	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	AC50	=	15.1	nM	PMID[37468498]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1464	Individual protein	Phosphodiesterase 4D	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1814	Individual protein	Glucagon receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a 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]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 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]
NPT1647	Individual protein	Vasopressin V2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1163	Individual protein	Glutamate (NMDA) receptor subunit zeta 1	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT259	Individual protein	Melanocortin receptor 4	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2879	Individual protein	Equilibrative nucleoside transporter 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	9.6	%	PMID[22541068]
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	110.37	%	PMID[23571415]
NPT745	Individual protein	G-protein coupled bile acid receptor 1	Homo sapiens	IC50	=	251.0	nM	PMID[26819665]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	>	135000.0	nM	PMID[20829430]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	=	91470.0	nM	PMID[22961681]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	10000.0	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]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	AC50	=	149999.6	nM	PMID[37468498]
NPT5318	Individual protein	Corticotropin releasing factor receptor 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	Ki	>	5000.0	nM	PMID[12620078]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	Ki	>	5000.0	nM	PMID[11728194]
NPT17408	Single protein	Glutamine synthetase	Homo sapiens	EC50	=	32.0	nM	PMID[15115388]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	Activity	>	5000.0	nM	PMID[15026058]
NPT894	Individual protein	Corticosteroid binding globulin	Homo sapiens	Ki	=	30.9	nM	PMID[15139751]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	Ki	>	5000.0	nM	PMID[11520196]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	Ki	>	1000.0	nM	PMID[18513967]
NPT612	Individual protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	Activity	=	110.0	%	PMID[18457386]
NPT5538	Individual protein	Fatty acid-binding protein, liver	Rattus norvegicus	Ki	=	2660.0	nM	PMID[18533710]
NPT5538	Individual protein	Fatty acid-binding protein, liver	Rattus norvegicus	Ki	=	101000.0	nM	PMID[18533710]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	IC50	>	2000.0	nM	PMID[20735001]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	Ki	>	6000.0	nM	PMID[21073190]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	Ki	>	6000.0	nM	PMID[21899328]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	IC50	>	2000.0	nM	PMID[21963986]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	2.3	%	PMID[22541068]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	79.83	%	PMID[23571415]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[24446728]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	IC50	>	2000.0	nM	PMID[24656565]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	IC50	=	2080.0	nM	PMID[27810243]
NPT612	Individual protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	IC50	=	27000.0	nM	PMID[29424542]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	IC50	>	1000.0	nM	PMID[30384041]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	25.57	%	DOI[10.6019/CHEMBL4495564]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	14.7	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	1.72	%	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	=	-1.16	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4729	Individual protein	Cholecystokinin B receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT29430	Single protein	Neuronal acetylcholine receptor protein alpha-4 subunit	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT3735	Individual protein	Neurotensin receptor 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	=	1500.0	nM	PMID[37468498]
NPT3952	Individual protein	Endothelin receptor ET-B	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT752	Individual protein	Solute carrier organic anion transporter family member 1A1	Rattus norvegicus	Activity	=	40.0	%	PMID[8786566]
NPT622	Individual protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Inhibition	=	27.6	%	PMID[22541068]
NPT20859	Single protein	Neuropeptide Y receptor type 2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT6127	Individual protein	Bradykinin B1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	-2.888	%	PMID[38318365]
NPT28814	Single protein	Ghrelin 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]
NPT28448	Single protein	Corticotropin releasing factor receptor 2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5975	Individual protein	Cyclooxygenase-1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT541	Individual protein	Mineralocorticoid receptor	Homo sapiens	Ki	=	37.0	nM	PMID[11520196]
NPT544	Protein family	Estrogen receptor	Homo sapiens	Ki	>	1000.0	nM	PMID[11520196]
NPT541	Individual protein	Mineralocorticoid receptor	Homo sapiens	IC50	=	44.0	nM	PMID[20735001]
NPT541	Individual protein	Mineralocorticoid receptor	Homo sapiens	EC50	=	2.0	nM	PMID[21073190]
NPT541	Individual protein	Mineralocorticoid receptor	Homo sapiens	EC50	=	0.002	nM	PMID[21899328]
NPT541	Individual protein	Mineralocorticoid receptor	Homo sapiens	IC50	=	44.0	nM	PMID[21963986]
NPT541	Individual protein	Mineralocorticoid receptor	Homo sapiens	Ki	=	0.29	nM	PMID[24446728]
NPT541	Individual protein	Mineralocorticoid receptor	Homo sapiens	IC50	=	44.0	nM	PMID[24656565]
NPT541	Individual protein	Mineralocorticoid receptor	Homo sapiens	IC50	=	18.0	nM	PMID[27810243]
NPT541	Individual protein	Mineralocorticoid receptor	Homo sapiens	IC50	=	11.0	nM	PMID[29424542]
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]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	760.0	nM	PMID[11527733]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	760.0	nM	PMID[11527734]
NPT3118	Cell line	Cell line	Homo sapiens	EC50	=	45.0	nM	PMID[15026058]
NPT3118	Cell line	Cell line	Homo sapiens	EC50	=	48.0	nM	PMID[15026058]
NPT3118	Cell line	Cell line	Homo sapiens	EC50	=	32.0	nM	PMID[15026058]
NPT3118	Cell line	Cell line	Homo sapiens	EC50	=	3.6	nM	PMID[15026058]
NPT3118	Cell line	Cell line	Homo sapiens	EC50	=	2.0	nM	PMID[15026058]
NPT3118	Cell line	Cell line	Homo sapiens	EC50	=	0.4	nM	PMID[15026058]
NPT859	Cell line	HFF	Homo sapiens	IC50	=	6.6	nM	PMID[17181172]
NPT859	Cell line	HFF	Homo sapiens	EC50	=	19.0	nM	PMID[17181172]
NPT165	Cell line	HeLa	Homo sapiens	EC50	=	16.0	nM	PMID[17181172]
NPT113	Cell line	RAW264.7	Mus musculus	IC50	=	25400.0	nM	PMID[11000020]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	52.0	%	PMID[11374948]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	68.0	%	PMID[11374948]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	15.0	%	PMID[11374948]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	65.0	%	PMID[11374948]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	76.0	%	PMID[11374948]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	75.0	%	PMID[11374948]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	90.3	%	PMID[10579865]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	88.5	%	PMID[10579865]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	96.1	%	PMID[10579865]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	93.9	%	PMID[10579865]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	95.4	%	PMID[10579865]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	0.14	%	PMID[15844937]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	0.24	%	PMID[15844937]
NPT927	Cell line	PBMC	Homo sapiens	Inhibition	=	0.44	%	PMID[15844937]
NPT2351	Cell line	MG-63	Homo sapiens	EC50	=	19.0	nM	PMID[21899328]
NPT137	Cell line	L1210	Mus musculus	ED50	=	100.0	uM	PMID[118258]
NPT113	Cell line	RAW264.7	Mus musculus	Inhibition	=	42.8	%	PMID[26546220]
NPT81	Cell line	A549	Homo sapiens	IC50	=	5.8	nM	PMID[30384041]
NPT466	Cell line	U-937	Homo sapiens	Inhibition	=	98.0	%	PMID[32631542]
NPT466	Cell line	U-937	Homo sapiens	IC50	=	33.0	nM	PMID[32631542]
NPT456	Cell line	OVCAR-4	Homo sapiens	IC50	=	1100.0	nM	PMID[32283298]
NPT377	Cell line	OVCAR-3	Homo sapiens	IC50	=	1100.0	nM	PMID[32283298]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	4.68	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.0	%	DOI[10.6019/CHEMBL4495565]
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.	IC50	=	1100.0	nM	PMID[32283298]
NPT28833	No target	No relevant target	n.a.	Rm	=	2.49	n.a.	PMID[34391892]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	59.34	%	PMID[16996736]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	86.37	%	PMID[16996736]
NPT1308	Tissue	Blood	Homo sapiens	EC50	=	124.0	nM	PMID[21899328]
NPT1308	Tissue	Blood	Homo sapiens	EC50	=	89.0	nM	PMID[21899328]
NPT1308	Tissue	Blood	Homo sapiens	EC50	=	104.0	nM	PMID[21899328]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	91.01	%	PMID[22542015]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	84.87	%	PMID[22542015]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	57.94	%	PMID[22542015]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	46.03	%	PMID[22542015]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	91.0	%	DOI[10.1007/s00044-012-0410-6]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	84.8	%	DOI[10.1007/s00044-012-0410-6]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	57.9	%	DOI[10.1007/s00044-012-0410-6]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	46.0	%	DOI[10.1007/s00044-012-0410-6]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	8.2	nM	PMID[24446728]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	7.26	nM	PMID[24446728]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	45.0	nM	PMID[27810243]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	160.0	nM	PMID[27810243]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	13.0	nM	PMID[27810243]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	50.0	nM	PMID[27810243]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	2.55	mg.kg-1	PMID[27810243]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	1.1	%	DOI[10.6019/CHEMBL4296181]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	=	15.03	%	DOI[10.6019/CHEMBL4296181]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	Inhibition	=	-7.92	%	DOI[10.6019/CHEMBL4296181]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	7.41	%	DOI[10.6019/CHEMBL4296181]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	12.94	%	DOI[10.6019/CHEMBL4296181]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	Inhibition	=	7.56	%	DOI[10.6019/CHEMBL4296181]
NPT2	Others	Unspecified	n.a.	Ki	=	37.0	nM	PMID[12620078]
NPT2	Others	Unspecified	n.a.	Ki	>	1000.0	nM	PMID[12620078]
NPT2	Others	Unspecified	n.a.	IC50	=	196.3	nM	PMID[3681894]
NPT2	Others	Unspecified	n.a.	IC50	=	13.8	nM	PMID[17467988]
NPT2	Others	Unspecified	n.a.	Inhibition	=	55.3	%	PMID[10757719]
NPT2	Others	Unspecified	n.a.	Inhibition	=	65.6	%	PMID[10757719]
NPT2	Others	Unspecified	n.a.	Inhibition	=	60.2	%	PMID[10757719]
NPT2	Others	Unspecified	n.a.	Inhibition	=	24.8	%	PMID[12502335]
NPT2	Others	Unspecified	n.a.	Inhibition	=	30.6	%	PMID[12502335]
NPT2	Others	Unspecified	n.a.	Inhibition	=	40.7	%	PMID[12502335]
NPT2	Others	Unspecified	n.a.	Inhibition	=	47.9	%	PMID[12502335]
NPT2	Others	Unspecified	n.a.	IC50	=	10.0	nM	PMID[19019676]
NPT2	Others	Unspecified	n.a.	Activity	=	100.0	%	PMID[19019676]
NPT2	Others	Unspecified	n.a.	IC50	=	5.9	nM	PMID[19179074]
NPT27	Others	Unspecified	n.a.	Inhibition	=	84.0	%	PMID[19179074]
NPT2	Others	Unspecified	n.a.	IC50	=	78.0	nM	PMID[19179074]
NPT2	Others	Unspecified	n.a.	Ratio	=	0.4	n.a.	PMID[19179074]
NPT2	Others	Unspecified	n.a.	Ratio	=	0.8	n.a.	PMID[19179074]
NPT2	Others	Unspecified	n.a.	Ratio	=	1.0	n.a.	PMID[19179074]
NPT27	Others	Unspecified	n.a.	IC50	>	10000.0	nM	PMID[19179074]
NPT2	Others	Unspecified	n.a.	Ratio	=	12.0	n.a.	PMID[27810243]
NPT27	Others	Unspecified	n.a.	Ratio	=	1.0	n.a.	PMID[29424542]
NPT24959	Tissue	Blood	Rattus norvegicus	IC50	=	4.6	nM	PMID[30384041]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	=	15.17	%	DOI[10.6019/CHEMBL4296181]
NPT2	Others	Unspecified	n.a.	IC50	=	640.0	nM	PMID[31883489]
NPT2	Others	Unspecified	n.a.	IC50	=	440.0	nM	PMID[31883489]
NPT2	Others	Unspecified	n.a.	Activity	=	40.0	n.a.	PMID[32966070]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	EC50	=	5.7	nM	PMID[15115388]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	53.0	%	PMID[11738579]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	75.0	%	PMID[11738579]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	100.0	%	PMID[11738579]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	39.0	%	PMID[11738579]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	52.0	%	PMID[11738579]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	84.0	%	PMID[17181172]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	71.0	%	PMID[17467988]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	100.0	%	PMID[17467988]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	54.6	%	PMID[17434735]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.5	mg.kg-1	PMID[18691892]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	22.0	%	PMID[19362477]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	81.0	%	PMID[19362477]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	3.0	mg.kg-1	PMID[20399648]
NPT32	Organism	Mus musculus	Mus musculus	Ratio	=	3.0	n.a.	PMID[20399648]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	77.0	%	PMID[20735001]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	10.0	mg.kg-1	PMID[20735001]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	84.0	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	1.1	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	9.0	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	36.0	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	70.0	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-11.0	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	55.0	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	8.0	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	25.0	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	37.0	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	190.0	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	80.0	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	42.0	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	62.0	%	PMID[21963986]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	43.0	%	PMID[22386529]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	59.0	%	PMID[22386529]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	49.0	%	PMID[22386529]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	94.0	%	PMID[22386529]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	39.0	%	PMID[22663546]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	12.6	%	PMID[22663546]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	26.0	%	PMID[22663546]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	54.0	%	PMID[22663546]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	50.0	%	PMID[22663546]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-22.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-13.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-18.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-9.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	703.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	36.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	103.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	62.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	54.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	30.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	44.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	39.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	226.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	21.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	71.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	68.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	48.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-90.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-55.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-78.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-43.0	%	PMID[24506830]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-80.0	%	PMID[24656565]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-42.0	%	PMID[24656565]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	53.0	%	PMID[24656565]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	13.0	%	PMID[24656565]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	55.0	%	PMID[24656565]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-11.0	%	PMID[24656565]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	27.0	%	PMID[24656565]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	16.0	%	PMID[24656565]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	187.0	%	PMID[24656565]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	37.0	%	PMID[24656565]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	87.0	%	PMID[24656565]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-0.85	g	PMID[118258]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	5.6	mg	PMID[30288224]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	5.7	mg	PMID[30288224]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	5.4	mg	PMID[30288224]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	85.0	%	PMID[35586440]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	79.0	%	PMID[35586440]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	77.0	%	PMID[35586440]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	74.0	%	PMID[35586440]
NPT605	Organism	Homo sapiens	Homo sapiens	Potency	=	0.1	n.a.	PMID[6827553]
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	0.99	%	PMID[20022146]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED40	=	4.7	mg kg-1	PMID[1495017]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED40	=	1.2	mg kg-1	PMID[1495017]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED40	=	74.2	mg kg-1	PMID[1495017]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Potency	=	3.0	n.a.	PMID[6827553]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	66.7	%	PMID[7699698]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	49.6	%	PMID[7699698]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	28.0	%	PMID[6690686]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	42.0	%	PMID[6690686]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	54.0	%	PMID[6690686]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	596.1	units ml-1	PMID[1469696]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	<	327.6	units ml-1	PMID[1469696]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	34.0	%	PMID[1469696]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	64.0	%	PMID[1469696]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	<	6.2	ng ml-1	PMID[1469696]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	<	2.8	ng ml-1	PMID[1469696]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	69.0	%	PMID[1469696]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	86.0	%	PMID[1469696]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	48.0	%	PMID[1469696]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	88.0	%	PMID[1469696]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	44.4	%	PMID[1469696]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	68.6	%	PMID[3681894]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	60.6	%	PMID[3681894]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	26.6	%	PMID[3681894]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	1.2	mg.kg-1	PMID[11520196]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	50.0	%	PMID[18160288]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	1.5	g	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	-1.0	g	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	-3.6	g	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	3.0	g	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	-0.4	g	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	-4.1	g	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	334.7	mg	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	266.8	mg	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	260.0	mg	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	219.5	mg	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	117.8	mg	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	104.0	mg	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	38.7	mg	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	26.9	mg	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	27.9	mg	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	37.6	%	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	49.3	%	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	56.2	%	PMID[18691892]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	60.0	mg.kg-1	PMID[12932140]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	1.0	mg.kg-1	PMID[18614366]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	81.0	%	PMID[19682771]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	92.0	%	PMID[19682771]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	77.0	%	PMID[19682771]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	91.0	%	PMID[19682771]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	57.0	%	PMID[21073190]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	42.0	%	PMID[21073190]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	42.0	%	PMID[21073190]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	19.0	mg.kg-1	PMID[21073190]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	49.0	%	PMID[21899328]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	56.0	%	PMID[22197391]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	53.0	%	PMID[22197391]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	43.0	%	PMID[22197391]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	81.0	%	PMID[22197391]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	111.0	%	PMID[22197391]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	5.0	mg.kg-1	PMID[22197391]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	56.0	%	PMID[22465636]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	53.0	%	PMID[22465636]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	92.1	%	DOI[10.1007/s00044-013-0807-x]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	78.1	%	DOI[10.1007/s00044-013-0807-x]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	92.1	%	DOI[10.1007/s00044-013-0807-x]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	80.4	%	DOI[10.1007/s00044-013-0807-x]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	0.31	mg.kg-1	PMID[24446728]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	7.6	mg.kg-1	PMID[24446728]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	75.0	%	PMID[24980053]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	86.0	%	PMID[27789138]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	15.7	mg.kg-1	PMID[28043796]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	6.7	mg.kg-1	PMID[28043796]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	59.0	%	PMID[29424542]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	73.0	%	PMID[29424542]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
n.a.	n.a.	LogP	=	1.62	n.a.	PMID[34391892]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Rattus norvegicus	LD50	=	1.618	mg.kg-1	PMID[19682771]

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 NPC334061 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	20558
0.1-0.2	27366
0.2-0.3	1862
0.3-0.4	45
0.4-0.5	19
0.5-0.6	3
0.6-0.7	2
0.7-0.8	6
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
0.75	Intermediate Similarity	NPC44063
0.7119	Intermediate Similarity	NPC144956
0.6667	Remote Similarity	NPC18509
0.6667	Remote Similarity	NPC319582
0.5538	Remote Similarity	NPC169375
0.5156	Remote Similarity	NPC310010
0.5156	Remote Similarity	NPC326627

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC334061 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7166
0.1-0.2	1750
0.2-0.3	125
0.3-0.4	56
0.4-0.5	28
0.5-0.6	10
0.6-0.7	7
0.7-0.8	6
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD4696	Phase 4
0.75	Intermediate Similarity	NPD5697	Phase 4
0.7258	Intermediate Similarity	NPD4729	Approved
0.7258	Intermediate Similarity	NPD6899	Phase 4
0.7143	Intermediate Similarity	NPD4730	Phase 4
0.7119	Intermediate Similarity	NPD5211	Phase 2
0.7119	Intermediate Similarity	NPD5286	Phase 4
0.6949	Remote Similarity	NPD4629	Phase 4
0.6885	Remote Similarity	NPD4633	Phase 4
0.6667	Remote Similarity	NPD4754	Approved
0.6667	Remote Similarity	NPD4755	Phase 4
0.6562	Remote Similarity	NPD4632	Approved
0.6462	Remote Similarity	NPD5285	Approved
0.625	Remote Similarity	NPD8297	Phase 4
0.5714	Remote Similarity	NPD6079	Phase 4
0.5667	Remote Similarity	NPD4195	Phase 4
0.5625	Remote Similarity	NPD7057	Phase 3
0.5625	Remote Similarity	NPD7058	Phase 2
0.5556	Remote Similarity	NPD6370	Phase 4
0.5556	Remote Similarity	NPD7239	Suspended
0.5352	Remote Similarity	NPD6054	Phase 4
0.5233	Remote Similarity	NPD7962	Phase 2
0.5156	Remote Similarity	NPD4753	Phase 2
0.5075	Remote Similarity	NPD5210	Phase 4

Bioactivity similarity

Similar Natural Products in NPASS

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data