NPASS Compound

Natural Product: NPC228343

Natural Product ID	NPC228343
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Nordihydroguaiaretic Acid
IUPAC Name	4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
Synonyms	Actinex; CHX-100; Masoprocol; MESO-NDGA; Meso-Nordihydroguaiaretic Acid; Nordihydroguaiaretic acid
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL52
PubChem CID	4534
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0001392] Lignans, neolignans and related compounds [CHEMONTID:0001969] Dibenzylbutane lignans

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 44 45 0 0 0 0 0 0 0 0999 V2000 0.3627 -1.6369 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 -1.0099 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -1.6587 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 -1.6576 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 -0.3422 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5191 0.3654 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 1.5905 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 2.1434 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 1.4635 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 0.2114 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9545 2.0172 -2.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3807 3.3838 -0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 -3.0932 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -0.8968 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -0.0847 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -0.6833 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 0.0567 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 1.4181 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 2.0201 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 1.2759 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 3.3746 0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4900 2.1549 -1.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 -2.4600 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 -0.8555 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 -2.1080 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 0.0535 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 -1.1230 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 -2.2829 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 -2.1379 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 -0.0948 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 2.1399 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 -0.2580 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 1.8423 -3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3443 3.6245 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -3.4733 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 -3.7589 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 -3.1545 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 -1.9389 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -0.4717 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -1.7401 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0929 -0.4283 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 1.7422 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 3.9353 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2555 2.5360 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 3 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 18 22 1 0 10 5 1 0 20 15 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 6 30 1 0 7 31 1 0 10 32 1 0 11 33 1 0 12 34 1 0 13 35 1 0 13 36 1 0 13 37 1 0 14 38 1 0 14 39 1 0 16 40 1 0 17 41 1 0 20 42 1 0 21 43 1 0 22 44 1 0 M END

Standard InCHIKey	HCZKYJDFEPMADG-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
SMILES	CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	302.15	Volume:	322.113 ? Van der Waals volume.
Dense:	0.938	LogP:	3.627 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.642 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.678 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	5.0	Rigid Bonds:	12.0
TPSA:	80.92 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	4.0	Rings:	2.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.637	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.027	Fsp³:	0.333
MCE-18:	28.0 ? 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:	0.914	Fluc inhibitor:	0.235 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.099 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.685	Promiscuous compounds:	0.81

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.085	MDCK Permeability:	-4.787
Pgp-inhibitor:	0.002	Pgp-substrate:	0.007
PAMPA:	0.014 ? 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):	0.011
20% Bioavailability (F20%):	0.987	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.054	MRP1:	0.943
Plasma Protein Binding (PPB):	85.503%	Volume Distribution (VD):	-0.226
Fu:	14.21% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.883
OATP1B3 inhibitor:	0.981	BCRP inhibitor:	0.923
BSEP inhibitor:	0.611

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.006
CYP2C19-inhibitor:	1.0	CYP2C19-substrate:	0.999
CYP2C9-inhibitor:	0.605	CYP2C9-substrate:	0.919
CYP2D6-inhibitor:	0.766	CYP2D6-substrate:	0.999
CYP3A4-inhibitor:	0.995	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	1.0 ? 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):

19.551

Half-life (T1/2):

1.898

ADMET: Toxicity

hERG Blockers:	0.459	hERG Blockers (10um):	0.965
Human Hepatotoxicity (H-HT):	0.503	Drug-induced Liver Injury (DILI):	0.083
AMES Toxicity:	0.166	Rat Oral Acute Toxicity:	0.088
Maximum Recommended Daily Dose:	0.532	Skin Sensitization:	0.997
Carcinogencity:	0.059	Eye Corrosion:	0.083
Eye Irritation:	0.952	Respiratory Toxicity:	0.145
Drug-induced Neurotoxicity:	0.014	Ototoxicity:	0.945
Hematotoxicity:	0.019	Drug-induced Nephrotoxicity:	0.008
Genotoxicity:	0.072	RPMI-8226 Immunitoxicity:	0.01
A549 Cytotoxicity:	0.98	Hek293 Cytotoxicity:	0.61
BCF:	1.739 ? 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:	5.095 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.851 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.587 ? 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
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16562834]
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota	n.a.	fruit	n.a.	PMID[24155209]
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24959987]
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25302569]
NPO17416	Santolina oblongifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8988605]
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17416	Santolina oblongifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17416	Santolina oblongifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8187	Schisandra chinensis	Species	Schisandraceae	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
Potency	115
IC50	156
Inhibition	59
EC50	15
Activity	75
%Max (Mean)	13
%Inhib (Mean)	49
IC50 relative	3
Fresh weight	3
Lipid peroxidation	1
Ratio IC50	4
Composite Activity - Active	1
Composite Activity - Marginal	1
Alkaline Phosphatase Increase - Index Value	1
Alkaline Phosphatase Increase - Number of Reports	1
SGOT Increase - Index Value	1
SGOT Increase - Number of Reports	1
SGPT Increase - Index Value	1
SGPT Increase - Number of Reports	1
LDH Increase - Number of Reports	1
GGT Increase - Index Value	1
GGT Increase - Number of Reports	1
AC50	1
GI50	60
Hit score	1
MIC	1
TC50	1
LDH Increase - Index Value	1
CC50	1
pCC50	1
ED50	6
ID50	1

Activity Type	# Activity
Individual protein	226
Cell line	84
Protein family	5
Protein-protein interaction	3
Single protein	32
Organism	45
Others	152
Protein complex	2
Unchecked	2
Subcellular	1
Non-molecular	14
Phenotype	12

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	38895.2	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	30637.9	nM	PubChem BioAssay data set
NPT162	Individual protein	Heat shock protein beta-1	Homo sapiens	Potency	n.a.	24541.2	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	21872.4	nM	PubChem BioAssay data set
NPT163	Individual protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	n.a.	54941	nM	PubChem BioAssay data set
NPT183	Individual protein	Arachidonate 5-lipoxygenase	Rattus norvegicus	IC50	=	400.0	nM	PMID[3820229]
NPT183	Individual protein	Arachidonate 5-lipoxygenase	Rattus norvegicus	IC50	=	120.0	nM	PMID[8568814]
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	IC50	=	5000.0	nM	DOI[10.1016/0960-894X(95)00565-B]
NPT3068	Individual protein	Leukotriene B4 receptor 1	Homo sapiens	IC50	=	85.0	nM	PMID[1313879]
NPT183	Individual protein	Arachidonate 5-lipoxygenase	Rattus norvegicus	Inhibition	=	60.0	%	PMID[3806607]
NPT183	Individual protein	Arachidonate 5-lipoxygenase	Rattus norvegicus	IC50	=	5000.0	nM	PMID[1635053]
NPT183	Individual protein	Arachidonate 5-lipoxygenase	Rattus norvegicus	IC50	=	410.0	nM	PMID[11277534]
NPT183	Individual protein	Arachidonate 5-lipoxygenase	Rattus norvegicus	Inhibition	=	73.0	%	PMID[11277534]
NPT183	Individual protein	Arachidonate 5-lipoxygenase	Rattus norvegicus	IC50	=	150.0	nM	PMID[2104936]
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	IC50	=	5100.0	nM	PMID[12036375]
NPT183	Individual protein	Arachidonate 5-lipoxygenase	Rattus norvegicus	IC50	=	100.0	nM	PMID[8254620]
NPT183	Individual protein	Arachidonate 5-lipoxygenase	Rattus norvegicus	IC50	=	10.0	nM	DOI[10.1016/S0960-894X(01)80140-2]
NPT3021	Individual protein	Arachidonate 5-lipoxygenase	Bos taurus	IC50	=	400.0	nM	PMID[8258834]
NPT3021	Individual protein	Arachidonate 5-lipoxygenase	Bos taurus	IC50	=	1000.0	nM	PMID[8258834]
NPT183	Individual protein	Arachidonate 5-lipoxygenase	Rattus norvegicus	IC50	=	500.0	nM	PMID[2213827]
NPT183	Individual protein	Arachidonate 5-lipoxygenase	Rattus norvegicus	IC50	=	300.0	nM	PMID[2213827]
NPT183	Individual protein	Arachidonate 5-lipoxygenase	Rattus norvegicus	IC50	=	140.0	nM	PMID[3681891]
NPT257	Individual protein	Arachidonate 15-lipoxygenase	Oryctolagus cuniculus	IC50	=	110.0	nM	PMID[15713402]
NPT1438	Individual protein	Insulin-like growth factor I receptor	Homo sapiens	IC50	=	900.0	nM	PMID[17502145]
NPT1139	Individual protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	IC50	=	11000.0	nM	PMID[17869117]
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	IC50	=	2600.0	nM	PMID[17869117]
NPT1665	Individual protein	Cyclooxygenase-1	Bos taurus	Inhibition	=	31.0	%	PMID[17976864]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	Inhibition	=	10.0	%	PMID[17976864]
NPT1665	Individual protein	Cyclooxygenase-1	Bos taurus	IC50	=	50000.0	nM	PMID[19097798]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	IC50	>	50000.0	nM	PMID[19097798]
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	IC50	=	180.0	nM	PMID[12608855]
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	IC50	=	5900.0	nM	PMID[19848434]
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT211	Individual protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	IC50	=	22193.67	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT2865	Individual protein	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Plasmodium berghei	IC50	=	29200.0	nM	PubChem BioAssay data set
NPT1415	Individual protein	Heat shock factor protein 1	Mus musculus	EC50	=	2319.0	nM	PubChem BioAssay data set
NPT1139	Individual protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	1584.9	nM	PubChem BioAssay data set
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	IC50	=	110.0	nM	PMID[21739938]
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	794.3	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	891.3	nM	PubChem BioAssay data set
NPT2865	Individual protein	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Plasmodium berghei	IC50	=	68400.0	nM	PubChem BioAssay data set
NPT154	Individual protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	3162.3	nM	PubChem BioAssay data set
NPT2865	Individual protein	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Plasmodium berghei	IC50	=	54900.0	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	IC50	=	38800.0	nM	PMID[22047606]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	IC50	>	10000.0	nM	PMID[22047606]
NPT153	Individual protein	Androgen Receptor	Homo sapiens	IC50	>	50000.0	nM	PMID[22047606]
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	6513.1	nM	PubChem BioAssay data set
NPT1474	Individual protein	ATP-dependent Clp protease proteolytic subunit	Bacillus subtilis (strain 168)	Potency	n.a.	631.0	nM	PubChem BioAssay data set
NPT100	Individual protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT100	Individual protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency	n.a.	5623.4	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	366.3	nM	PubChem BioAssay data set
NPT1853	Individual protein	Putative uncharacterized protein	Trypanosoma brucei brucei (strain 927/4 GUTat10.1)	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT1853	Individual protein	Putative uncharacterized protein	Trypanosoma brucei brucei (strain 927/4 GUTat10.1)	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT160	Individual protein	TAR DNA-binding protein 43	Homo sapiens	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT1139	Individual protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Activity	=	10.0	%	PMID[23669189]
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	Activity	=	0.0	%	PMID[23669189]
NPT1139	Individual protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Inhibition	=	0.0	%	PMID[23669189]
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	Inhibition	=	0.0	%	PMID[23669189]
NPT2620	Individual protein	Seed linoleate 9S-lipoxygenase	Glycine max	IC50	=	400000.0	nM	PMID[24495846]
NPT2620	Individual protein	Seed linoleate 9S-lipoxygenase	Glycine max	Inhibition	=	12.7	%	PMID[24495846]
NPT11	Individual protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	Activity	=	1.5	%	PMID[25036790]
NPT1588	Individual protein	Estradiol 17-beta-dehydrogenase 2	Homo sapiens	IC50	=	380.0	nM	PMID[28319389]
NPT1587	Individual protein	Estradiol 17-beta-dehydrogenase 1	Homo sapiens	IC50	=	5500.0	nM	PMID[28319389]
NPT346	Individual protein	Transient receptor potential cation channel subfamily A member 1	Homo sapiens	EC50	=	35481.34	nM	PMID[30878828]
NPT346	Individual protein	Transient receptor potential cation channel subfamily A member 1	Homo sapiens	EC50	=	35000.0	nM	PMID[30878828]
NPT346	Individual protein	Transient receptor potential cation channel subfamily A member 1	Homo sapiens	EC50	=	4900.0	nM	PMID[30878828]
NPT1139	Individual protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	IC50	=	13600.0	nM	PMID[31774676]
NPT1139	Individual protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Activity	=	31.4	%	PMID[31774676]
NPT1109	Individual protein	Apelin receptor	Homo sapiens	%Inhib (Mean)	=	77.0	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT1109	Individual protein	Apelin receptor	Homo sapiens	%Inhib (Mean)	=	36.01	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT1627	Individual protein	G-protein coupled receptor 35	Homo sapiens	%Inhib (Mean)	=	46.26	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	%Inhib (Mean)	=	-11.1	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	%Max (Mean)	=	8.5	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	%Inhib (Mean)	=	57.67	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	%Max (Mean)	=	-0.99	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	%Inhib (Mean)	=	18.19	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT1109	Individual protein	Apelin receptor	Homo sapiens	%Inhib (Mean)	=	61.78	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	%Inhib (Mean)	=	13.77	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	%Inhib (Mean)	=	33.63	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	%Inhib (Mean)	=	62.59	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	%Max (Mean)	=	0.0	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	%Inhib (Mean)	=	66.71	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	%Inhib (Mean)	=	30.24	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	%Inhib (Mean)	=	56.23	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	%Inhib (Mean)	=	72.72	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT1109	Individual protein	Apelin receptor	Homo sapiens	%Max (Mean)	=	-3.532	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT1109	Individual protein	Apelin receptor	Homo sapiens	%Inhib (Mean)	=	77.31	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT1627	Individual protein	G-protein coupled receptor 35	Homo sapiens	%Max (Mean)	=	-2.15	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	%Inhib (Mean)	=	23.2	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	%Inhib (Mean)	=	17.54	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT1559	Protein family	Cyclooxygenase	Rattus norvegicus	IC50	=	30000.0	nM	PMID[1848292]
NPT1559	Protein family	Cyclooxygenase	Rattus norvegicus	IC50	>	50000.0	nM	PMID[2213827]
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	2818.4	nM	PubChem BioAssay data set
NPT5320	Individual protein	14-3-3 protein gamma	Homo sapiens	IC50	>	50000.0	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	22334.2	nM	PubChem BioAssay data set
NPT797	Individual protein	Cytoplasmic zinc-finger protein	Caenorhabditis elegans	EC50	=	26111.0	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT905	Individual protein	Glucose-6-phosphate 1-dehydrogenase	Homo sapiens	IC50	>	80000.0	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT9	Individual protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT29077	Single protein	Psychosine receptor	Homo sapiens	IC50	=	2334.32	nM	EUbOPEN Chemogenomics Library - GPCR Dose-Respose
NPT26694	Single protein	Lipoxin A4 receptor	Homo sapiens	%Inhib (Mean)	=	61.06	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT23767	Single protein	G-protein coupled receptor 183	Homo sapiens	IC50	=	3634.82	nM	EUbOPEN Chemogenomics Library - GPCR Dose-Respose
NPT26694	Single protein	Lipoxin A4 receptor	Homo sapiens	%Inhib (Mean)	=	33.54	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT26694	Single protein	Lipoxin A4 receptor	Homo sapiens	%Max (Mean)	=	-2.41	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT30125	Single protein	C5a anaphylatoxin chemotactic receptor	Homo sapiens	%Inhib (Mean)	=	24.62	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT26694	Single protein	Lipoxin A4 receptor	Homo sapiens	%Inhib (Mean)	=	35.08	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT30125	Single protein	C5a anaphylatoxin chemotactic receptor	Homo sapiens	%Max (Mean)	=	-0.4841	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT30125	Single protein	C5a anaphylatoxin chemotactic receptor	Homo sapiens	%Inhib (Mean)	=	18.37	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT30125	Single protein	C5a anaphylatoxin chemotactic receptor	Homo sapiens	%Inhib (Mean)	=	63.75	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT30125	Single protein	C5a anaphylatoxin chemotactic receptor	Homo sapiens	%Inhib (Mean)	=	25.66	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT26694	Single protein	Lipoxin A4 receptor	Homo sapiens	%Inhib (Mean)	=	19.8	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT4747	Protein family	Cyclooxygenase	Bos taurus	IC50	=	14000.0	nM	PMID[2104936]
NPT89	Individual protein	Seed lipoxygenase-1	Glycine max	IC50	=	180.0	nM	PMID[12036375]
NPT89	Individual protein	Seed lipoxygenase-1	Glycine max	IC50	>	10000.0	nM	PMID[16143531]
NPT89	Individual protein	Seed lipoxygenase-1	Glycine max	IC50	=	3500.0	nM	PMID[16509583]
NPT89	Individual protein	Seed lipoxygenase-1	Glycine max	Inhibition	=	83.7	%	PMID[17444626]
NPT89	Individual protein	Seed lipoxygenase-1	Glycine max	Inhibition	=	94.7	%	PMID[16190766]
NPT89	Individual protein	Seed lipoxygenase-1	Glycine max	IC50	=	1300.0	nM	PMID[17126019]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT795	Individual protein	Zinc finger protein mex-5	Caenorhabditis elegans	EC50	=	8755.0	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	19952.6	nM	PubChem BioAssay data set
NPT444	Individual protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT3806	Individual protein	Arachidonate 5-lipoxygenase	Mus musculus	IC50	=	400.0	nM	PMID[21958738]
NPT89	Individual protein	Seed lipoxygenase-1	Glycine max	IC50	=	31300.0	nM	PMID[22119153]
NPT484	Individual protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	9074.3	nM	PubChem BioAssay data set
NPT446	Individual protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT77	Individual protein	Transthyretin	Homo sapiens	EC50	=	8500.0	nM	PMID[25314129]
NPT77	Individual protein	Transthyretin	Homo sapiens	EC50	=	12600.0	nM	PMID[25314129]
NPT77	Individual protein	Transthyretin	Homo sapiens	Inhibition	<	20.0	%	PMID[25314129]
NPT77	Individual protein	Transthyretin	Homo sapiens	EC50	=	7300.0	nM	PMID[25314129]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	99.41	%	DOI[10.6019/CHEMBL4495564]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	99.43	%	DOI[10.6019/CHEMBL4495564]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	IC50	=	2590.0	nM	DOI[10.6019/CHEMBL4495564]
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	%Max (Mean)	=	0.3162	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT23094	Single protein	C-X3-C chemokine receptor 1	Homo sapiens	%Inhib (Mean)	=	60.09	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT29418	Single protein	N-formyl peptide receptor 3	Homo sapiens	IC50	=	3034.18	nM	EUbOPEN Chemogenomics Library - GPCR Dose-Respose
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	%Inhib (Mean)	=	38.16	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	12.85	%	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	%Inhib (Mean)	=	41.13	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	%Inhib (Mean)	=	25.42	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	IC50 relative	>	20.0	uM	ECBD screening data for assay EOS300044
NPT23094	Single protein	C-X3-C chemokine receptor 1	Homo sapiens	%Inhib (Mean)	=	19.0	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	1.0	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	IC50 relative	>	20.0	uM	ECBD screening data for assay EOS300041
NPT23094	Single protein	C-X3-C chemokine receptor 1	Homo sapiens	%Max (Mean)	=	-1.914	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	%Inhib (Mean)	=	75.45	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT23094	Single protein	C-X3-C chemokine receptor 1	Homo sapiens	%Inhib (Mean)	=	38.17	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT23094	Single protein	C-X3-C chemokine receptor 1	Homo sapiens	%Inhib (Mean)	=	70.16	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	=	4900.0	nM	DOI[10.1016/0960-894X(95)00565-B]
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	=	110.0	nM	PMID[24684213]
NPT5319	Individual protein	5-lipoxygenase	Solanum tuberosum	IC50	>	10000.0	nM	PMID[16509583]
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	=	3800.0	nM	PMID[17502145]
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	=	250.0	nM	PMID[17869117]
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	=	1100.0	nM	PMID[19848434]
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	100.0	nM	PubChem BioAssay data set
NPT4261	Individual protein	Lipoxygenase	Glycine max	Activity	=	83.7	%	PMID[20888086]
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	=	5100.0	nM	PMID[21739938]
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	56234.1	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT445	Individual protein	Peripheral myelin protein 22	Rattus norvegicus	Potency	n.a.	22370.3	nM	PubChem BioAssay data set
NPT445	Individual protein	Peripheral myelin protein 22	Rattus norvegicus	Potency	n.a.	8087.5	nM	PubChem BioAssay data set
NPT4261	Individual protein	Lipoxygenase	Glycine max	Inhibition	=	40.0	%	PMID[22126405]
NPT478	Individual protein	Ataxin-2	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT821	Individual protein	Werner syndrome ATP-dependent helicase	Homo sapiens	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT755	Individual protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	89125.1	nM	PubChem BioAssay data set
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	Activity	=	0.0	%	PMID[23669189]
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	Inhibition	=	0.0	%	PMID[23669189]
NPT535	Individual protein	Parathyroid hormone receptor	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT4261	Individual protein	Lipoxygenase	Glycine max	IC50	=	51000.0	nM	PMID[25456384]
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	Activity	=	23.1	%	PMID[25036790]
NPT4261	Individual protein	Lipoxygenase	Glycine max	IC50	=	9230.0	nM	PMID[24938495]
NPT4261	Individual protein	Lipoxygenase	Glycine max	Inhibition	=	84.0	%	PMID[25203780]
NPT4261	Individual protein	Lipoxygenase	Glycine max	IC50	=	28000.0	nM	PMID[25203780]
NPT4261	Individual protein	Lipoxygenase	Glycine max	IC50	=	500.0	nM	PMID[30715875]
NPT920	Individual protein	Alpha-synuclein	Homo sapiens	IC50	=	210.0	nM	PMID[30743095]
NPT920	Individual protein	Alpha-synuclein	Homo sapiens	IC50	=	220.0	nM	PMID[30743095]
NPT4003	Individual protein	G-protein coupled receptor 120	Homo sapiens	%Inhib (Mean)	=	71.65	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT6035	Individual protein	Sphingosine 1-phosphate receptor Edg-1	Homo sapiens	%Inhib (Mean)	=	24.4	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT4003	Individual protein	G-protein coupled receptor 120	Homo sapiens	%Max (Mean)	=	-0.5	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT6035	Individual protein	Sphingosine 1-phosphate receptor Edg-1	Homo sapiens	%Inhib (Mean)	=	32.92	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT6197	Individual protein	Glucose-dependent insulinotropic receptor	Homo sapiens	%Inhib (Mean)	=	36.56	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT6197	Individual protein	Glucose-dependent insulinotropic receptor	Homo sapiens	%Inhib (Mean)	=	79.17	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT6035	Individual protein	Sphingosine 1-phosphate receptor Edg-1	Homo sapiens	%Max (Mean)	=	7.191	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT6197	Individual protein	Glucose-dependent insulinotropic receptor	Homo sapiens	%Inhib (Mean)	=	7.39	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT6197	Individual protein	Glucose-dependent insulinotropic receptor	Homo sapiens	IC50	=	3545.26	nM	EUbOPEN Chemogenomics Library - GPCR Dose-Respose
NPT6035	Individual protein	Sphingosine 1-phosphate receptor Edg-1	Homo sapiens	%Inhib (Mean)	=	14.54	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	=	1280.0	nM	PMID[37182334]
NPT29660	Single protein	Adhesion G-protein coupled receptor F1	Homo sapiens	%Inhib (Mean)	=	65.7	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT4003	Individual protein	G-protein coupled receptor 120	Homo sapiens	%Inhib (Mean)	=	12.95	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT6197	Individual protein	Glucose-dependent insulinotropic receptor	Homo sapiens	%Max (Mean)	=	-2.462	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT4003	Individual protein	G-protein coupled receptor 120	Homo sapiens	%Inhib (Mean)	=	52.2	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT6197	Individual protein	Glucose-dependent insulinotropic receptor	Homo sapiens	%Inhib (Mean)	=	82.11	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT29660	Single protein	Adhesion G-protein coupled receptor F1	Homo sapiens	%Inhib (Mean)	=	51.0	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT29660	Single protein	Adhesion G-protein coupled receptor F1	Homo sapiens	%Max (Mean)	=	-13.68	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT6035	Individual protein	Sphingosine 1-phosphate receptor Edg-1	Homo sapiens	%Inhib (Mean)	=	64.16	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT29660	Single protein	Adhesion G-protein coupled receptor F1	Homo sapiens	%Inhib (Mean)	=	49.92	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT4003	Individual protein	G-protein coupled receptor 120	Homo sapiens	%Inhib (Mean)	=	7.5	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT29660	Single protein	Adhesion G-protein coupled receptor F1	Homo sapiens	%Inhib (Mean)	=	95.59	%	GPCR results for EUbOPEN Chemogenomics Library 3
NPT74	Individual protein	Proto-oncogene c-JUN	Homo sapiens	Potency	n.a.	48966.2	nM	PubChem BioAssay data set
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	EC50	>	100.0	mg kg-1	PMID[1848292]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	160.0	nM	PMID[2157009]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	85.0	nM	PMID[2542553]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	130.0	nM	PMID[17378609]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	500.0	nM	PMID[9544564]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	380.0	nM	PMID[18976930]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	Inhibition	=	70.0	%	PMID[15620243]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	35000.0	nM	PMID[18541424]
NPT441	Individual protein	Cytochrome P450 19A1	Homo sapiens	IC50	=	11.0	nM	PMID[20413308]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	110.0	nM	PMID[19848434]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	1500.0	nM	PMID[20667741]
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	2238.7	nM	PubChem BioAssay data set
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	2818.4	nM	PubChem BioAssay data set
NPT2264	Protein family	Heat shock protein HSP90	Homo sapiens	IC50	=	2623.2	nM	PubChem BioAssay data set
NPT2264	Protein family	Heat shock protein HSP90	Homo sapiens	IC50	>	30000.0	nM	PubChem BioAssay data set
NPT53	Individual protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	79432.8	nM	PubChem BioAssay data set
NPT53	Individual protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	44668.4	nM	PubChem BioAssay data set
NPT532	Individual protein	Lysine-specific demethylase 4A	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT4	Individual protein	Large T antigen	Simian virus 40	IC50	n.a.	21860.0	nM	PubChem BioAssay data set
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	25.0	nM	PMID[21958737]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	120.0	nM	PMID[21958738]
NPT22750	Single protein	Uncharacterized protein	Solanum lycopersicum	IC50	=	50000.0	nM	DOI[10.1584/jpestics.G10-66]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	Inhibition	=	0.0	%	PMID[23669189]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	Inhibition	=	56.6	%	PMID[24368208]
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	100.0	nM	PMID[30025348]
NPT22753	Single protein	Replicase polyprotein 1ab	Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)	IC50	>	10000.0	nM	DOI[10.6019/CHEMBL4495564]
NPT22753	Single protein	Replicase polyprotein 1ab	Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)	Inhibition	=	0.0	%	DOI[10.6019/CHEMBL4495564]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	97.0	nM	PMID[32018096]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	12500.0	nM	PMID[32485533]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	24600.0	nM	PMID[17502145]
NPT1460	Cell line	L929	Mus musculus	EC50	=	28000.0	nM	PMID[9287415]
NPT1460	Cell line	L929	Mus musculus	EC50	=	19000.0	nM	PMID[9287415]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	2300.0	nM	PMID[16562834]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	12200.0	nM	PMID[16562834]
NPT1195	Cell line	PMNL	n.a.	IC50	=	400.0	nM	PMID[10395494]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	8500.0	nM	PMID[19615898]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	51300.0	nM	PMID[19615898]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	54100.0	nM	PMID[19615898]
NPT1083	Cell line	A-375	Homo sapiens	IC50	=	54300.0	nM	PMID[19615898]
NPT1083	Cell line	A-375	Homo sapiens	Inhibition	=	72.0	%	PMID[19615898]
NPT1083	Cell line	A-375	Homo sapiens	Inhibition	=	74.0	%	PMID[19615898]
NPT1083	Cell line	A-375	Homo sapiens	Inhibition	=	75.0	%	PMID[19615898]
NPT1083	Cell line	A-375	Homo sapiens	IC50	=	230000.0	nM	PMID[19615898]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	0.08	ug.mL-1	PMID[19942440]
NPT71	Cell line	HEK293	Homo sapiens	Potency	n.a.	35338.3	nM	PubChem BioAssay data set
NPT367	Cell line	MDA-N	Homo sapiens	GI50	n.a.	10209.39	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	20090.93	nM	PubChem BioAssay data set
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	36728.23	nM	PubChem BioAssay data set
NPT369	Cell line	ACHN	Homo sapiens	GI50	n.a.	16143.59	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	9549.93	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	3140.51	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	2992.26	nM	PubChem BioAssay data set
NPT90	Cell line	DU-145	Homo sapiens	GI50	n.a.	18793.17	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	17538.81	nM	PubChem BioAssay data set
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	n.a.	16788.04	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	15922.09	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	25351.29	nM	PubChem BioAssay data set
NPT376	Cell line	A498	Homo sapiens	GI50	n.a.	36982.82	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	13740.42	nM	PubChem BioAssay data set
NPT379	Cell line	HOP-62	Homo sapiens	GI50	n.a.	17100.15	nM	PubChem BioAssay data set
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	n.a.	8222.43	nM	PubChem BioAssay data set
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	22750.97	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	18749.95	nM	PubChem BioAssay data set
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	n.a.	17418.07	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	21232.44	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	19453.6	nM	PubChem BioAssay data set
NPT385	Cell line	SR	Homo sapiens	GI50	n.a.	9794.9	nM	PubChem BioAssay data set
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	n.a.	39084.09	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	23604.78	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	18879.91	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	2027.68	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	16519.62	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	17100.15	nM	PubChem BioAssay data set
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	n.a.	23823.19	nM	PubChem BioAssay data set
NPT389	Cell line	RPMI-8226	Homo sapiens	GI50	n.a.	10069.32	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	14421.15	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	17418.07	nM	PubChem BioAssay data set
NPT457	Cell line	BT-549	Homo sapiens	GI50	n.a.	13899.53	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	18450.15	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	33036.95	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	19815.27	nM	PubChem BioAssay data set
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	n.a.	19054.61	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	38904.51	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	17258.38	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	16292.96	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	23442.29	nM	PubChem BioAssay data set
NPT83	Cell line	MCF7	Homo sapiens	GI50	n.a.	20230.19	nM	PubChem BioAssay data set
NPT306	Cell line	PC-3	Homo sapiens	GI50	n.a.	21877.62	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	n.a.	21478.3	nM	PubChem BioAssay data set
NPT396	Cell line	T47D	Homo sapiens	GI50	n.a.	18365.38	nM	PubChem BioAssay data set
NPT398	Cell line	UACC-62	Homo sapiens	GI50	n.a.	15958.79	nM	PubChem BioAssay data set
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	n.a.	16749.43	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	11428.78	nM	PubChem BioAssay data set
NPT400	Cell line	MDA-MB-435	Homo sapiens	GI50	n.a.	13489.63	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	22130.95	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	16865.53	nM	PubChem BioAssay data set
NPT402	Cell line	Hs-578T	Homo sapiens	GI50	n.a.	16865.53	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	17179.08	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	4375.22	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	18238.96	nM	PubChem BioAssay data set
NPT405	Cell line	NCI-H226	Homo sapiens	GI50	n.a.	22490.55	nM	PubChem BioAssay data set
NPT139	Cell line	HT-29	Homo sapiens	GI50	n.a.	22855.99	nM	PubChem BioAssay data set
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	n.a.	16218.1	nM	PubChem BioAssay data set
NPT406	Cell line	RXF 393	Homo sapiens	GI50	n.a.	13583.13	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	18663.8	nM	PubChem BioAssay data set
NPT1396	Cell line	NCI-H69	Homo sapiens	IC50	=	4400.0	nM	PMID[24080463]
NPT547	Cell line	BGC-823	Homo sapiens	IC50	>	60000.0	nM	PMID[27829519]
NPT3140	Cell line	MGC-803	Homo sapiens	IC50	=	45800.0	nM	PMID[27829519]
NPT515	Cell line	SGC-7901	Homo sapiens	IC50	>	60000.0	nM	PMID[27829519]
NPT65	Cell line	HepG2	Homo sapiens	IC50 relative	=	10300.0	nM	ECBD screening data for assay EOS300108
NPT984	Cell line	Hepatocyte	n.a.	TC50	>	1.0	10'5nM	PMID[18212104]
NPT597	Organism	Spinacia oleracea	Spinacia oleracea	Fresh weight	=	20.5	ng g-1	PMID[15149639]
NPT597	Organism	Spinacia oleracea	Spinacia oleracea	Fresh weight	=	165.3	ng g-1	PMID[15149639]
NPT597	Organism	Spinacia oleracea	Spinacia oleracea	Fresh weight	=	128.5	ng g-1	PMID[15149639]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	12589.25	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3981.07	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	5011.87	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	10000.0	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	7943.28	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	15101.4	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	19011.5	nM	PubChem BioAssay data set
NPT22752	Protein complex	Transcription factor AP1	Homo sapiens	IC50	=	7.9	nM	PMID[24831826]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	84.75	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	0.1128	n.a.	DOI[10.1101/2020.04.21.054387]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.18	%	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	>	100000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	1280.0	nM	PMID[37182334]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	8500.0	nM	PMID[36325400]
NPT610	Others	Molecular identity unknown	n.a.	Lipid peroxidation	=	26.1	%	PMID[16190766]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	81.0	%	PMID[19232783]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	82.6	%	PMID[17444626]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	96.5	%	PMID[17444626]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	98.0	%	PMID[19232783]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	29000.0	nM	PMID[17976864]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Inhibition	=	78.68	%	PMID[8988605]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	6000.0	nM	PMID[8988605]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	83.0	%	PMID[19232783]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	97.0	%	PMID[19232783]
NPT1188	Organism	Plasmodium yoelii yoelii	Plasmodium yoelii yoelii	IC50	=	30000.0	nM	PMID[18212104]
NPT22224	Cell line	Vero C1008	Chlorocebus sabaeus	CC50	n.a.	37200.0	nM	DOI[10.6019/CHEMBL4651402]
NPT22224	Cell line	Vero C1008	Chlorocebus sabaeus	pCC50	n.a.	4.43	n.a.	DOI[10.6019/CHEMBL4651402]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	68.0	%	PMID[21757348]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	72.0	%	PMID[19811914]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	81.0	%	PMID[26515039]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	82.6	%	PMID[17942306]
NPT1	Others	Radical scavenging activity	n.a.	IC50	=	12.0	ug.mL-1	PMID[9599286]
NPT1	Others	Radical scavenging activity	n.a.	Activity	>	100.0	/M/s	PMID[10395494]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	83.0	%	PMID[23567956]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	63.0	%	PMID[19781823]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	65.0	%	PMID[19781823]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	84.0	%	PMID[20888086]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	93.0	%	PMID[21049954]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	97.0	%	PMID[20434240]
NPT1	Others	Radical scavenging activity	n.a.	IC50	=	4200.0	nM	PMID[20452101]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	96.0	%	PMID[21049954]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	77.0	%	PMID[24769352]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	91.0	%	PMID[22405290]
NPT1	Others	Radical scavenging activity	n.a.	Inhibition	=	81.0	%	DOI[10.1007/s00044-010-9309-2]
NPT1	Others	Radical scavenging activity	n.a.	Inhibition	=	83.0	%	PMID[25456384]
NPT1	Others	Radical scavenging activity	n.a.	Activity	=	80.0	%	PMID[22405290]
NPT1	Others	Radical scavenging activity	n.a.	IC50	=	6200.0	nM	PMID[23117172]
NPT1	Others	Radical scavenging activity	n.a.	Inhibition	=	97.0	%	DOI[10.1007/s00044-010-9309-2]
NPT1	Others	Radical scavenging activity	n.a.	Inhibition	=	93.0	%	DOI[10.1007/s00044-010-9309-2]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	512.0	ug.mL-1	PMID[38283226]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	17.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	17228.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	13685.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	27535.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7695.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	54941	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	38895.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	15355.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	43641.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1933.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	685.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	48966.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	6859	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	210000.0	nM	PMID[8254620]
NPT2	Others	Unspecified	n.a.	IC50	=	183000.0	nM	PMID[15149639]
NPT1889	Subcellular	Liposome	n.a.	IC50	=	2000.0	nM	PMID[8201600]
NPT2	Others	Unspecified	n.a.	Activity	=	81.0	%	PMID[21106277]
NPT2	Others	Unspecified	n.a.	Activity	=	83.0	%	PMID[21041094]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	0.1	n.a.	PMID[17869117]
NPT2	Others	Unspecified	n.a.	Inhibition	=	-4.5	%	PMID[17284452]
NPT2	Others	Unspecified	n.a.	IC50	=	14470.0	nM	PMID[17284452]
NPT2	Others	Unspecified	n.a.	IC50	=	1000.0	nM	PMID[19097798]
NPT2	Others	Unspecified	n.a.	IC50	=	5100.0	nM	PMID[12608855]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	46.0	n.a.	PMID[12608855]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	28.0	n.a.	PMID[12608855]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.0	n.a.	PMID[12608855]
NPT2	Others	Unspecified	n.a.	IC50	=	2000.0	nM	PMID[10395494]
NPT2	Others	Unspecified	n.a.	Activity	=	0.23	umol	PMID[10395494]
NPT2	Others	Unspecified	n.a.	Inhibition	=	84.0	%	PMID[24502897]
NPT2	Others	Unspecified	n.a.	IC50	=	40000.0	nM	PMID[19853459]
NPT2	Others	Unspecified	n.a.	IC50	=	11000.0	nM	PMID[19848434]
NPT2	Others	Unspecified	n.a.	IC50	=	54000.0	nM	PMID[19848434]
NPT2	Others	Unspecified	n.a.	Inhibition	=	40.0	%	PMID[21146903]
NPT2	Others	Unspecified	n.a.	IC50	=	13000.0	nM	PMID[20727750]
NPT2	Others	Unspecified	n.a.	Potency	=	8912.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	22310.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	EC50	>	110000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	EC50	=	9480.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	EC50	=	11180.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	28000.0	nM	PMID[26515039]
NPT2	Others	Unspecified	n.a.	IC50	=	515000.0	nM	PMID[21106277]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Composite Activity - Active	=	0.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Composite Activity - Marginal	=	0.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Alkaline Phosphatase Increase - Index Value	=	0.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Alkaline Phosphatase Increase - Number of Reports	<	4.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	SGOT Increase - Index Value	=	0.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	SGOT Increase - Number of Reports	<	4.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	SGPT Increase - Index Value	=	0.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	SGPT Increase - Number of Reports	<	4.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	LDH Increase - Number of Reports	<	4.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	GGT Increase - Index Value	=	0.0	n.a.	PMID[16472241]
NPT20596	Phenotype	Hepatotoxicity	n.a.	GGT Increase - Number of Reports	<	4.0	n.a.	PMID[16472241]
NPT2	Others	Unspecified	n.a.	AC50	>	420000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1995.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1578.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	14125.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	9820.0	nM	PMID[21958738]
NPT2	Others	Unspecified	n.a.	Inhibition	=	88.84	%	PMID[21958738]
NPT2	Others	Unspecified	n.a.	Inhibition	=	64.0	%	PMID[22858299]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	427000.0	nM	PMID[21726077]
NPT2	Others	Unspecified	n.a.	IC50	=	9300.0	nM	PMID[21726077]
NPT2	Others	Unspecified	n.a.	IC50	=	32000.0	nM	PMID[23219856]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	12400.0	nM	PMID[23786711]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7079.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	1300.0	nM	PMID[26494261]
NPT29139	Protein complex	Glutamate NMDA receptor; GRIN1/GRIN2B	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[38665828]
NPT20596	Phenotype	Hepatotoxicity	n.a.	LDH Increase - Index Value	=	0.0	n.a.	PMID[16472241]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	3.1	mg ear-1	PMID[8568814]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	25.0	%	PMID[2104936]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.1	mg ear-1	PMID[2213827]
NPT32	Organism	Mus musculus	Mus musculus	ED50	>	100.0	mg.kg-1	PMID[2213827]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	50.0	%	PMID[9392883]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	75.0	mg.kg-1	PMID[19615898]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	33.0	%	PMID[21167711]
NPT32	Organism	Mus musculus	Mus musculus	ID50	=	0.54	umol	PMID[21167711]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	19.0	%	PMID[21167711]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	65.0	%	PMID[21167711]
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	300.0	nM	PMID[3118023]
NPT605	Organism	Homo sapiens	Homo sapiens	IC50	=	8000.0	nM	DOI[10.1016/S0960-894X(01)80140-2]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	100.0	nM	DOI[10.1016/S0960-894X(01)80140-2]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	70.0	%	DOI[10.1016/S0960-894X(01)80140-2]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	64.0	%	PMID[3681891]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	15.1	%	PMID[20045320]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	45.8	%	PMID[16509583]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	62.5	%	PMID[16509583]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	205.0	mg.kg-1	PMID[20045320]

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 NPC228343 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	26301
0.1-0.2	20264
0.2-0.3	2973
0.3-0.4	261
0.4-0.5	46
0.5-0.6	5
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC565062
0.6486	Remote Similarity	NPC56214
0.6071	Remote Similarity	NPC109955
0.5667	Remote Similarity	NPC146422
0.5667	Remote Similarity	NPC12278
0.5152	Remote Similarity	NPC110764
0.5152	Remote Similarity	NPC268032
0.5135	Remote Similarity	NPC605114

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC228343 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5401
0.1-0.2	3516
0.2-0.3	194
0.3-0.4	25
0.4-0.5	10
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD3021	Approved
1.0	High Similarity	NPD3022	Phase 4
0.5667	Remote Similarity	NPD9379	Phase 4
0.5484	Remote Similarity	NPD9377	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