NPASS Compound

Natural Product: NPC274443

Natural Product ID	NPC274443
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Lapachol
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL15193
PubChem CID	NA
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001534] Quinone and hydroquinone lipids [CHEMONTID:0001547] Vitamin K compounds

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

Chemical Representations

RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -4.0720 1.0913 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 0.1006 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -0.3725 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 -1.3539 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -0.8821 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 -0.7717 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -1.0989 2.3968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6115 -0.3043 1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8614 -0.2165 3.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 0.0591 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 -0.0529 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 -0.5200 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 -0.6093 -2.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 0.2895 -1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 0.7320 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 0.8479 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 0.5023 1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8283 -0.3476 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 1.0819 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 2.1096 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 0.8779 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 -0.0074 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 -2.3377 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -1.5659 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 -1.8855 3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 0.2119 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2553 0.9878 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 1.1973 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 0.5736 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8136 0.0853 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 -0.0994 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9725 -1.4654 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 2 18 1 0 12 5 1 0 17 10 1 0 1 19 1 0 1 20 1 0 1 21 1 0 3 22 1 0 4 23 1 0 4 24 1 0 7 25 1 0 14 26 1 0 15 27 1 0 16 28 1 0 17 29 1 0 18 30 1 0 18 31 1 0 18 32 1 0 M END

Standard InCHIKey	CIEYTVIYYGTCCI-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
SMILES	CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	242.09	Volume:	258.799 ? Van der Waals volume.
Dense:	0.935	LogP:	3.187 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.828 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.906 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	2.0	Rigid Bonds:	14.0
TPSA:	54.37 ? Topological Polar Surface Area.	H-Bond Acceptor:	3.0
H-Bond Donor:	1.0	Rings:	2.0
Heavy Atoms:	3.0

MedChem Properties

QED Drug-Likeness Score:	0.81	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.518	Fsp³:	0.2
MCE-18:	26.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	1	PAINS Alert:	1
Colloidal aggregators:	0.195	Fluc inhibitor:	0.646 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.724 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.243 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.879	Promiscuous compounds:	0.122

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.522	MDCK Permeability:	-4.68
Pgp-inhibitor:	0.967	Pgp-substrate:	0.014
PAMPA:	0.888 ? 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):	0.949
20% Bioavailability (F20%):	0.351	30% Bioavailability (F30%):	0.998
50% Bioavailability (F50%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.523
Plasma Protein Binding (PPB):	96.974%	Volume Distribution (VD):	-0.106
Fu:	2.815% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.999	BCRP inhibitor:	0.085
BSEP inhibitor:	0.102

ADMET: Metabolism

CYP1A2-inhibitor:	0.256	CYP1A2-substrate:	1.0
CYP2C19-inhibitor:	0.969	CYP2C19-substrate:	1.0
CYP2C9-inhibitor:	0.001	CYP2C9-substrate:	0.998
CYP2D6-inhibitor:	0.016	CYP2D6-substrate:	0.122
CYP3A4-inhibitor:	0.356	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):

1.793

Half-life (T1/2):

1.303

ADMET: Toxicity

hERG Blockers:	0.043	hERG Blockers (10um):	0.273
Human Hepatotoxicity (H-HT):	0.616	Drug-induced Liver Injury (DILI):	0.633
AMES Toxicity:	0.675	Rat Oral Acute Toxicity:	0.534
Maximum Recommended Daily Dose:	0.19	Skin Sensitization:	0.83
Carcinogencity:	0.639	Eye Corrosion:	0.181
Eye Irritation:	0.972	Respiratory Toxicity:	0.63
Drug-induced Neurotoxicity:	0.408	Ototoxicity:	0.352
Hematotoxicity:	0.566	Drug-induced Nephrotoxicity:	0.496
Genotoxicity:	0.508	RPMI-8226 Immunitoxicity:	0.043
A549 Cytotoxicity:	0.078	Hek293 Cytotoxicity:	0.082
BCF:	1.721 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	4.55 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.012 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.55 ? 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
NPO64618	Tabebuia argentea + Aspergillus niger symbiont	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.3329/bjp.v9i1.15622]
NPO6987	Tolypothrix byssoidea	Species	Tolypothrichaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11429991]
NPO3427	Aglaia rubiginosa	Species	Meliaceae	Eukaryota	twigs and leaves	n.a.	n.a.	PMID[15043407]
NPO23838	Kitasatospora kifunensis	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17191679]
NPO1376	Landsburgia quercifolia	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1791483]
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	Eukaryota	n.a.	bark	n.a.	PMID[17950604]
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17950604]
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	Eukaryota	n.a.	Brazilian	n.a.	PMID[19674905]
NPO10199	Leuconotis griffithii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[20153644]
NPO10199	Leuconotis griffithii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[23647487]
NPO10199	Leuconotis griffithii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[30362746]
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32044231]
NPO19293	Tabebuia cassinoides	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7153777]
NPO11437	Alluaudia ascendens	Species	Didiereaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8231	Jaspis digonoxea	Species	Ancorinidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3143	Artemisia carruthii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10199	Leuconotis griffithii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6987	Tolypothrix byssoidea	Species	Tolypothrichaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3427	Aglaia rubiginosa	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3751	Orthantha lutea	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO228	Physostigma venenosum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5788	Millingtonia hortensis	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO228	Physostigma venenosum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5788	Millingtonia hortensis	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5788	Millingtonia hortensis	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO228	Physostigma venenosum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8231	Jaspis digonoxea	Species	Ancorinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO856	Helichrysum mimetes	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3427	Aglaia rubiginosa	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11724	Vernonia venosissima	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10196	Echinocereus blanckii	Species	Cactaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5788	Millingtonia hortensis	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3751	Orthantha lutea	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO11189	Anabaena sphaerica	Species	Nostocaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12083	Hydnellum zonatum	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4214	Centaurea collina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23838	Kitasatospora kifunensis	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO10199	Leuconotis griffithii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO12727	Rufoplaca arenaria	Species	Teloschistaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4489	Achillea serbica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6987	Tolypothrix byssoidea	Species	Tolypothrichaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO8719	Fusarium vasinfectum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10826	Rabdosia weisiensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO449	Trichocentrum cebolletum	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3143	Artemisia carruthii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO228	Physostigma venenosum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19293	Tabebuia cassinoides	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6710	Sinapis nigra	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5445	Euonymus nanus	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11437	Alluaudia ascendens	Species	Didiereaceae	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	62
Ki	1
EC50	5
IC50	48
Efficacy	1
Ratio	1
Inhibition	19
Activity	15
deltaG	1
ED50	2
GI50	80
MIC	7
FDI	1
MBC	1
Ratio CC50/IC50	4
CC50	5
Lysis	1
mortality	1

Activity Type	# Activity
Individual protein	49
Cell line	112
Single protein	4
Organism	37
Protein-protein interaction	2
Others	43
Non-molecular	6
Protein complex	2

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.	17280.4	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	68171.3	nM	PubChem BioAssay data set
NPT1566	Individual protein	Glyoxalase I	Homo sapiens	Ki	=	37153.52	nM	PMID[3290487]
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT1627	Individual protein	G-protein coupled receptor 35	Homo sapiens	EC50	=	2840.0	nM	PMID[24900447]
NPT1627	Individual protein	G-protein coupled receptor 35	Homo sapiens	EC50	=	47900.0	nM	PMID[24900447]
NPT1627	Individual protein	G-protein coupled receptor 35	Homo sapiens	IC50	=	4660.0	nM	PMID[24900447]
NPT1627	Individual protein	G-protein coupled receptor 35	Homo sapiens	Efficacy	=	328.0	picometer	PMID[24900447]
NPT1627	Individual protein	G-protein coupled receptor 35	Homo sapiens	Ratio	=	8.7	n.a.	PMID[24900447]
NPT3060	Individual protein	Dual specificity phosphatase Cdc25A	Homo sapiens	IC50	=	33200.0	nM	PMID[31563013]
NPT1385	Individual protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	4.0	%	PMID[32088124]
NPT1385	Individual protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	3.0	%	PMID[32088124]
NPT1705	Individual protein	Ribosomal protein S6 kinase alpha 3	Homo sapiens	IC50	=	2000.0	nM	PMID[36898330]
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	1774.1	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	1119.4	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	108.17	%	PMID[23571415]
NPT470	Individual protein	Rhodesain	Trypanosoma brucei rhodesiense	IC50	>	100000.0	nM	PMID[33992862]
NPT470	Individual protein	Rhodesain	Trypanosoma brucei rhodesiense	Inhibition	n.a.	n.a.	%	PMID[33992862]
NPT470	Individual protein	Rhodesain	Trypanosoma brucei rhodesiense	IC50	=	58000.0	nM	PMID[33992862]
NPT470	Individual protein	Rhodesain	Trypanosoma brucei rhodesiense	Inhibition	=	70.0	%	PMID[33992862]
NPT470	Individual protein	Rhodesain	Trypanosoma brucei rhodesiense	Inhibition	=	18.0	%	PMID[33992862]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT444	Individual protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	115.5	%	PMID[23571415]
NPT911	Individual protein	Dual specificity phosphatase Cdc25B	Homo sapiens	IC50	=	42700.0	nM	PMID[31563013]
NPT791	Individual protein	Cruzipain	Trypanosoma cruzi	Inhibition	=	35.0	%	PMID[33992862]
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT583	Individual protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT25570	Single protein	Dihydroorotate dehydrogenase (quinone), mitochondrial	Schistosoma mansoni	Activity	=	0.0	%	PMID[30776695]
NPT25570	Single protein	Dihydroorotate dehydrogenase (quinone), mitochondrial	Schistosoma mansoni	IC50	=	19.0	nM	PMID[30776695]
NPT21852	Single protein	Dihydroorotate dehydrogenase	Homo sapiens	IC50	=	100.0	nM	PMID[30776695]
NPT21852	Single protein	Dihydroorotate dehydrogenase	Homo sapiens	Inhibition	>	40.0	%	PMID[37870434]
NPT74	Individual protein	Proto-oncogene c-JUN	Homo sapiens	Potency	n.a.	30729.3	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	4466.8	nM	PubChem BioAssay data set
NPT52	Individual protein	Pyruvate kinase isozymes M1/M2	Homo sapiens	IC50	=	1400.0	nM	PMID[34355179]
NPT52	Individual protein	Pyruvate kinase isozymes M1/M2	Homo sapiens	deltaG	=	9.34	kcal/mol	PMID[34355179]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell line	KB	Homo sapiens	ED50	=	4.4	ug ml-1	PMID[7153777]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	3180.0	nM	PMID[17249647]
NPT80	Cell line	Raji	Homo sapiens	Activity	=	50.0	%	PMID[19674905]
NPT80	Cell line	Raji	Homo sapiens	Activity	=	60.0	%	PMID[19674905]
NPT80	Cell line	Raji	Homo sapiens	Activity	>	80.0	%	PMID[17950604]
NPT168	Cell line	P388	Mus musculus	IC50	=	0.2	ug.mL-1	PMID[1791483]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	64.59	nM	PMID[18829316]
NPT90	Cell line	DU-145	Homo sapiens	Inhibition	=	78.12	%	PMID[18829316]
NPT941	Cell line	HaCaT	Homo sapiens	IC50	>	10000.0	nM	PMID[10479319]
NPT306	Cell line	PC-3	Homo sapiens	EC50	=	1970.0	nM	PMID[19674905]
NPT81	Cell line	A549	Homo sapiens	EC50	=	4780.0	nM	PMID[19674905]
NPT83	Cell line	MCF7	Homo sapiens	EC50	=	10150.0	nM	PMID[19674905]
NPT179	Cell line	A2780	Homo sapiens	GI50	=	1900.0	nM	PMID[20304655]
NPT1723	Cell line	HBL-100	Homo sapiens	GI50	=	7800.0	nM	PMID[22560628]
NPT165	Cell line	HeLa	Homo sapiens	GI50	=	2300.0	nM	PMID[22560628]
NPT1577	Cell line	SW1573	Homo sapiens	GI50	=	34000.0	nM	PMID[22560628]
NPT396	Cell line	T47D	Homo sapiens	GI50	=	76000.0	nM	PMID[20304655]
NPT1183	Cell line	WiDr	Homo sapiens	GI50	=	36000.0	nM	PMID[22560628]
NPT927	Cell line	PBMC	Homo sapiens	IC50	=	2100.0	nM	PMID[20378360]
NPT927	Cell line	PBMC	Homo sapiens	IC50	>	103190.0	nM	PMID[21820768]
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	31332.86	nM	PubChem BioAssay data set
NPT367	Cell line	MDA-N	Homo sapiens	GI50	n.a.	17378.01	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	23442.29	nM	PubChem BioAssay data set
NPT369	Cell line	ACHN	Homo sapiens	GI50	n.a.	34914.03	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	48865.24	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	79615.94	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	6501.3	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	7852.36	nM	PubChem BioAssay data set
NPT90	Cell line	DU-145	Homo sapiens	GI50	n.a.	36897.76	nM	PubChem BioAssay data set
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	n.a.	11694.99	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	35075.19	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	6622.17	nM	PubChem BioAssay data set
NPT376	Cell line	A498	Homo sapiens	GI50	n.a.	60394.86	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	24266.1	nM	PubChem BioAssay data set
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	n.a.	5807.64	nM	PubChem BioAssay data set
NPT379	Cell line	HOP-62	Homo sapiens	GI50	n.a.	34833.73	nM	PubChem BioAssay data set
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	32284.94	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	10864.26	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	n.a.	26730.06	nM	PubChem BioAssay data set
NPT572	Cell line	DMS-273	Homo sapiens	GI50	n.a.	9141.13	nM	PubChem BioAssay data set
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	n.a.	8531.0	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	16368.17	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	37757.22	nM	PubChem BioAssay data set
NPT385	Cell line	SR	Homo sapiens	GI50	n.a.	20606.3	nM	PubChem BioAssay data set
NPT573	Cell line	M19-MEL	Homo sapiens	GI50	n.a.	20796.97	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	34593.94	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	9246.98	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	19724.23	nM	PubChem BioAssay data set
NPT574	Cell line	XF498	Homo sapiens	GI50	n.a.	42364.3	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	45814.19	nM	PubChem BioAssay data set
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	n.a.	30408.85	nM	PubChem BioAssay data set
NPT389	Cell line	RPMI-8226	Homo sapiens	GI50	n.a.	25763.21	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	33651.16	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	8298.51	nM	PubChem BioAssay data set
NPT457	Cell line	BT-549	Homo sapiens	GI50	n.a.	51760.68	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	35481.34	nM	PubChem BioAssay data set
NPT575	Cell line	KM-20L2	Homo sapiens	GI50	n.a.	48865.24	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	17258.38	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	57147.86	nM	PubChem BioAssay data set
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	n.a.	86297.85	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	3681.29	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	5023.43	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	11857.69	nM	PubChem BioAssay data set
NPT83	Cell line	MCF7	Homo sapiens	GI50	n.a.	24378.11	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	78704.58	nM	PubChem BioAssay data set
NPT306	Cell line	PC-3	Homo sapiens	GI50	n.a.	2924.15	nM	PubChem BioAssay data set
NPT731	Cell line	LXFL 529	Homo sapiens	GI50	n.a.	16180.8	nM	PubChem BioAssay data set
NPT576	Cell line	DMS-114	Homo sapiens	GI50	n.a.	60255.96	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	n.a.	47752.93	nM	PubChem BioAssay data set
NPT396	Cell line	T47D	Homo sapiens	GI50	n.a.	61376.2	nM	PubChem BioAssay data set
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	n.a.	5000.35	nM	PubChem BioAssay data set
NPT398	Cell line	UACC-62	Homo sapiens	GI50	n.a.	13396.77	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	54954.09	nM	PubChem BioAssay data set
NPT400	Cell line	MDA-MB-435	Homo sapiens	GI50	n.a.	18535.32	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	22646.44	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	46131.76	nM	PubChem BioAssay data set
NPT402	Cell line	Hs-578T	Homo sapiens	GI50	n.a.	34833.73	nM	PubChem BioAssay data set
NPT577	Cell line	RXF 631	Homo sapiens	GI50	n.a.	22181.96	nM	PubChem BioAssay data set
NPT578	Cell line	SNB-78	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	28641.78	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	21627.19	nM	PubChem BioAssay data set
NPT579	Cell line	DLD-1	Homo sapiens	GI50	n.a.	25468.3	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	18365.38	nM	PubChem BioAssay data set
NPT405	Cell line	NCI-H226	Homo sapiens	GI50	n.a.	53826.98	nM	PubChem BioAssay data set
NPT139	Cell line	HT-29	Homo sapiens	GI50	n.a.	22284.35	nM	PubChem BioAssay data set
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	n.a.	22961.49	nM	PubChem BioAssay data set
NPT406	Cell line	RXF 393	Homo sapiens	GI50	n.a.	40738.03	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	52360.04	nM	PubChem BioAssay data set
NPT732	Cell line	HOP-18	Homo sapiens	GI50	n.a.	15240.53	nM	PubChem BioAssay data set
NPT114	Cell line	LoVo	Homo sapiens	IC50	=	9000.0	nM	PMID[24374273]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	4000.0	nM	PMID[24374273]
NPT170	Cell line	SK-MEL-28	Homo sapiens	IC50	=	8000.0	nM	PMID[24374273]
NPT81	Cell line	A549	Homo sapiens	IC50	=	8000.0	nM	PMID[24374273]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	>	10000.0	nM	PMID[30003778]
NPT111	Cell line	K562	Homo sapiens	IC50	>	10000.0	nM	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	>	30000.0	nM	PMID[32044231]
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	30000.0	nM	PMID[32044231]
NPT81	Cell line	A549	Homo sapiens	IC50	>	30000.0	nM	PMID[32044231]
NPT65	Cell line	HepG2	Homo sapiens	CC50	>	4130700.0	nM	PMID[29324340]
NPT171	Cell line	MRC5	Homo sapiens	CC50	>=	285000.0	nM	PMID[33333397]
NPT81	Cell line	A549	Homo sapiens	CC50	>=	285000.0	nM	PMID[33333397]
NPT857	Cell line	LLC-PK1	Sus scrofa	CC50	>=	285000.0	nM	PMID[33333397]
NPT65	Cell line	HepG2	Homo sapiens	CC50	>=	285000.0	nM	PMID[33333397]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	123500.0	nM	PMID[29324340]
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]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	80400.0	nM	PMID[38421618]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	80000.0	nM	PMID[33333397]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	31300.0	nM	PMID[18029184]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	51.8	%	PMID[18029184]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	82.0	%	PMID[18029184]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	41.7	%	PMID[18029184]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	410800.0	nM	PMID[23279867]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	206600.0	nM	PMID[21820768]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	413200.0	nM	PMID[21820768]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MBC	=	645.66	uM	DOI[10.1007/s00044-011-9788-9]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	161400.0	nM	DOI[10.1007/s00044-011-9788-9]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	24100.0	nM	PMID[23353747]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	63280.0	nM	PMID[23535320]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	102050.0	nM	PMID[23535320]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	99880.0	nM	PMID[23535320]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	34720.0	nM	PMID[23535320]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	11000.0	nM	PMID[24374273]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	8000.0	nM	PMID[24374273]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	12560.0	nM	PMID[27667553]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	20360.0	nM	PMID[27667553]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	20230.0	nM	PMID[27667553]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Inhibition	=	0.0	%	PMID[14980653]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	Inhibition	=	65.2	%	PMID[17950604]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	Inhibition	=	8.9	%	PMID[17950604]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	Inhibition	=	32.8	%	PMID[17950604]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	Inhibition	=	86.6	%	PMID[17950604]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	IC50	=	311400.0	nM	PMID[17950604]
NPT176	Organism	Artemia salina	Artemia salina	Activity	=	5.0	ppm	PMID[20304655]
NPT1365	Organism	Trichoplusia ni	Trichoplusia ni	FDI	=	9.1	%	DOI[10.1016/j.cropro.2011.09.009]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	78.12	ug.mL-1	DOI[10.1007/s00044-011-9788-9]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	78.12	ug.mL-1	DOI[10.1007/s00044-011-9788-9]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	4870.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	38335.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	217.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	48702.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1090.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1526.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	96294.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	24188.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	54150.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	30451	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	771.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	171.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1540.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	48261.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1938.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	24409.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	54.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	60757.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	76489.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	13602	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3447.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Activity	=	8.9	%	PMID[19674905]
NPT2	Others	Unspecified	n.a.	Activity	=	32.8	%	PMID[19674905]
NPT2	Others	Unspecified	n.a.	Activity	=	65.2	%	PMID[19674905]
NPT2	Others	Unspecified	n.a.	Activity	=	86.6	%	PMID[19674905]
NPT2	Others	Unspecified	n.a.	IC50	=	311400.0	nM	PMID[19674905]
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	=	206600.0	nM	PMID[21820768]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	>	78.12	ug.mL-1	DOI[10.1007/s00044-011-9788-9]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	0.94	n.a.	PMID[23535320]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	0.58	n.a.	PMID[23535320]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	0.59	n.a.	PMID[23535320]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	1.71	n.a.	PMID[23535320]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3548.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	5011.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	Inhibition	=	62.0	%	PMID[30852084]
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	Inhibition	=	89.0	%	PMID[30852084]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Lysis	=	65.0	%	DOI[10.1016/S0960-894X(97)00354-5]
NPT1365	Organism	Trichoplusia ni	Trichoplusia ni	mortality	=	10.0	%	DOI[10.1016/j.cropro.2011.09.009]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Rattus norvegicus	Plasma	Drug metabolism	=	0.6	ug ml-1	PMID[22796040]
Rattus norvegicus	Plasma	Drug metabolism	=	1.4	ug ml-1	PMID[22796040]
Rattus norvegicus	Plasma	Drug metabolism	=	6.0	ug ml-1	PMID[22796040]
Rattus norvegicus	Plasma	Drug metabolism	=	0.7	ug ml-1	PMID[22796040]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Mus musculus	LD50	=	487.0	mg/kg	ToxVal

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

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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

Chemically structural similarity

Similar Active Natural Products in NPASS

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

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

● The left chart: Distribution of similarity level between NPC274443 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	8701
0.1-0.2	38796
0.2-0.3	2275
0.3-0.4	67
0.4-0.5	13
0.5-0.6	3
0.6-0.7	3
0.7-0.8	0
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
0.6818	Remote Similarity	NPC231774
0.6667	Remote Similarity	NPC244427
0.6216	Remote Similarity	NPC222390
0.5789	Remote Similarity	NPC600797
0.5556	Remote Similarity	NPC603835
0.5116	Remote Similarity	NPC157778

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC274443 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	2671
0.1-0.2	6216
0.2-0.3	259
0.3-0.4	1
0.4-0.5	3
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

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