NPASS Compound

Natural Product: NPC46565

Natural Product ID	NPC46565
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Hinokitiol
IUPAC Name	hydron;7-oxo-5-propan-2-ylcyclohepta-1,3,5-trien-1-olate
Synonyms	beta-thujaplicin
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL48310
PubChem CID	71773484 3611
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004150] Hydrocarbon derivatives [CHEMONTID:0001650] Tropones [CHEMONTID:0001674] Tropolones

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 24 24 0 0 0 0 0 0 0 0999 V2000 -2.6448 0.2805 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 -0.6172 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -0.1008 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 1.1803 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 1.7080 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 1.1344 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 0.0142 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 -0.8538 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 -1.6327 1.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.9641 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 -0.2791 0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 -0.6870 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 -0.2983 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 0.6696 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 1.1100 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 -1.6520 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 1.8118 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1214 2.6832 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 1.6276 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -1.8544 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 -1.1588 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 0.2860 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 -0.9214 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 -1.4859 -1.4542 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 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 2 12 1 0 10 3 2 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 4 17 1 0 5 18 1 0 6 19 1 0 10 20 1 0 11 21 1 0 12 22 1 0 12 23 1 0 12 24 1 0 M END

Standard InCHIKey	FUWUEFKEXZQKKA-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
SMILES	CC(c1cccc(c(=O)c1)O)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	164.08	Volume:	179.994 ? Van der Waals volume.
Dense:	0.912	LogP:	2.195 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.917 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.33 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	8.0
TPSA:	37.3 ? Topological Polar Surface Area.	H-Bond Acceptor:	2.0
H-Bond Donor:	1.0	Rings:	1.0
Heavy Atoms:	2.0

MedChem Properties

QED Drug-Likeness Score:	0.688	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	1.935	Fsp³:	0.3
MCE-18:	7.0 ? 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:	Accepted	BMS Rule:	0
Chelating Alert:	1	PAINS Alert:	0
Colloidal aggregators:	0.168	Fluc inhibitor:	0.242 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.016 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.002 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.975	Promiscuous compounds:	0.316

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.681	MDCK Permeability:	-4.709
Pgp-inhibitor:	0.784	Pgp-substrate:	0.054
PAMPA:	0.073 ? 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):	0.134
20% Bioavailability (F20%):	0.65	30% Bioavailability (F30%):	0.943
50% Bioavailability (F50%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.04	MRP1:	0.872
Plasma Protein Binding (PPB):	95.607%	Volume Distribution (VD):	0.146
Fu:	3.47% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.932
OATP1B3 inhibitor:	0.987	BCRP inhibitor:	0.523
BSEP inhibitor:	0.899

ADMET: Metabolism

CYP1A2-inhibitor:	0.051	CYP1A2-substrate:	0.152
CYP2C19-inhibitor:	0.022	CYP2C19-substrate:	0.267
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.007
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.019
CYP3A4-inhibitor:	0.607	CYP3A4-substrate:	0.998
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.988
HLM stability:	0.944 ? 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):

10.533

Half-life (T1/2):

1.299

ADMET: Toxicity

hERG Blockers:	0.067	hERG Blockers (10um):	0.514
Human Hepatotoxicity (H-HT):	0.453	Drug-induced Liver Injury (DILI):	0.135
AMES Toxicity:	0.427	Rat Oral Acute Toxicity:	0.383
Maximum Recommended Daily Dose:	0.477	Skin Sensitization:	0.474
Carcinogencity:	0.496	Eye Corrosion:	0.767
Eye Irritation:	0.989	Respiratory Toxicity:	0.716
Drug-induced Neurotoxicity:	0.448	Ototoxicity:	0.256
Hematotoxicity:	0.398	Drug-induced Nephrotoxicity:	0.531
Genotoxicity:	0.746	RPMI-8226 Immunitoxicity:	0.111
A549 Cytotoxicity:	0.165	Hek293 Cytotoxicity:	0.334
BCF:	1.279 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.626 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.497 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.308 ? 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
NPO7904	Ganoderma applanatum	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(00)91122-1]
NPO88	Rheum undulatum	Species	Polygonaceae	Eukaryota	rhizome	n.a.	n.a.	PMID[10714491]
NPO18632	Elfvingia applanata	Species	n.a.	n.a.	Fruits	n.a.	n.a.	PMID[11975498]
NPO7904	Ganoderma applanatum	Species	Polyporaceae	Eukaryota	n.a.	Sri Lankan	n.a.	PMID[16933889]
NPO5105	Lagenaria siceraria	Species	Cucurbitaceae	Eukaryota	n.a.	stem	n.a.	PMID[18310955]
NPO1533	Corynespora cassiicola	Species	Corynesporascaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25594263]
NPO1533	Corynespora cassiicola	Species	Corynesporascaceae	Eukaryota	n.a.	Xisha Islands coral reef in the South China Sea	2009-DEC	PMID[25594263]
NPO7904	Ganoderma applanatum	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27996259]
NPO18636	Cupressus macrocarpa	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32223924]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36985451]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38794396]
NPO18632	Elfvingia applanata	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO88	Rheum undulatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14163.1	Hesperocyparis goveniana var. abramsiana	Varieties	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18636	Cupressus macrocarpa	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6454	Delphinium tatsienense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5105	Lagenaria siceraria	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2553	Adenocarpus commutatus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5314	Sargassum parvivesiculosum	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4947	Tagetes minuta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8197	Scrophularia deserti	Species	Scrophulariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1533	Corynespora cassiicola	Species	Corynesporascaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2247	Iphiona scabra	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7904	Ganoderma applanatum	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5105	Lagenaria siceraria	Species	Cucurbitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO5105	Lagenaria siceraria	Species	Cucurbitaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO5105	Lagenaria siceraria	Species	Cucurbitaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO5105	Lagenaria siceraria	Species	Cucurbitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO4947	Tagetes minuta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28445	Juniperus taiwaniana	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6454	Delphinium tatsienense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13425	Hesperocyparis sargentii	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18636	Cupressus macrocarpa	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14163.1	Hesperocyparis goveniana var. abramsiana	Varieties	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7904	Ganoderma applanatum	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6454	Delphinium tatsienense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5314	Sargassum parvivesiculosum	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4947	Tagetes minuta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28445	Juniperus taiwaniana	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7904	Ganoderma applanatum	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5105	Lagenaria siceraria	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6454	Delphinium tatsienense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO88	Rheum undulatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3111	Daphnandra micrantha	Species	Atherospermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8197	Scrophularia deserti	Species	Scrophulariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5105	Lagenaria siceraria	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7904	Ganoderma applanatum	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23693	Alseodaphne semecarpifolia	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO421	Polygonum maritimum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6454	Delphinium tatsienense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16088	Streptomyces scabiei	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO88	Rheum undulatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18636	Cupressus macrocarpa	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4947	Tagetes minuta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1533	Corynespora cassiicola	Species	Corynesporascaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5314	Sargassum parvivesiculosum	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2553	Adenocarpus commutatus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5403	Fagus menziesii	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14163.1	Hesperocyparis goveniana var. abramsiana	Varieties	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2247	Iphiona scabra	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7759	Penicillium nalgiovensis	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13425	Hesperocyparis sargentii	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4112	Ficus fistulosa	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5260	Osteospermum thodei	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7604	Viguiera lanceolata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16414	Thuja plicata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18632	Elfvingia applanata	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]

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

NP Quantity Composition/Concentration

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

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

Biological Activity

Activity Type	# Activity
IC50	20
Ki	7
Potency	47
Inhibition	18
Ratio IC50	2
MIC	24
EC50	1
Ratio EC50	1
Efficacy	1
GI50	64
Activity	37
GI	1
In vitro activity	2
ID50	2
T/C	4
mortality	56

Activity Type	# Activity
Individual protein	61
Cell line	115
Organism	88
Single protein	1
Non-molecular	4
Others	18

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1197	Individual protein	Huntingtin	Homo sapiens	Potency	=	8912.5	nM	PubChem BioAssay data set
NPT3	Individual protein	Thioredoxin glutathione reductase	Schistosoma mansoni	Potency	=	89125.1	nM	PubChem BioAssay data set
NPT1119	Individual protein	Arachidonate 12-lipoxygenase	Homo sapiens	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	631.0	nM	PubChem BioAssay data set
NPT270	Individual protein	Nitric oxide synthase, inducible	Mus musculus	Inhibition	=	18.0	%	PMID[21189019]
NPT150	Individual protein	Anthrax lethal factor	Bacillus anthracis	Inhibition	=	66.0	%	PMID[21189019]
NPT280	Individual protein	Matrix metalloproteinase 9	Homo sapiens	Inhibition	=	99.0	%	PMID[21189019]
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	18356.4	nM	PubChem BioAssay data set
NPT1139	Individual protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	56234.1	nM	PubChem BioAssay data set
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	100000.0	nM	PubChem BioAssay data set
NPT2971	Individual protein	DNA dC->dU-editing enzyme APOBEC-3F	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	2238.7	nM	PubChem BioAssay data set
NPT2977	Individual protein	Thermolysin	Bacillus thermoproteolyticus	IC50	=	61000.0	nM	PMID[14519960]
NPT2978	Individual protein	Collagenase	Clostridium histolyticum	IC50	=	24000.0	nM	PMID[14519960]
NPT2979	Individual protein	Carboxypeptidase A1	Bos taurus	IC50	=	2760.0	nM	PMID[14519960]
NPT160	Individual protein	TAR DNA-binding protein 43	Homo sapiens	Potency	n.a.	19952.6	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	2818.4	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	14091.9	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	1995.3	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT689	Individual protein	Histone deacetylase 5	Homo sapiens	Ki	>	2500.0	nM	PMID[24900743]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	7943.3	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	=	14125.4	nM	PubChem BioAssay data set
NPT54	Individual protein	Nonstructural protein 1	Influenza A virus	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT69	Individual protein	Matrix metalloproteinase-1	Homo sapiens	Inhibition	=	95.0	%	PMID[21189019]
NPT567	Individual protein	Matrix metalloproteinase 3	Homo sapiens	Inhibition	=	98.0	%	PMID[21189019]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Ki	>	2500.0	nM	PMID[24900743]
NPT688	Individual protein	Histone deacetylase 4	Homo sapiens	Ki	>	20000.0	nM	PMID[24900743]
NPT684	Individual protein	Histone deacetylase 1	Homo sapiens	Ki	>	2500.0	nM	PMID[24900743]
NPT685	Individual protein	Histone deacetylase 2	Homo sapiens	Ki	=	15.44	nM	PMID[24900743]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	11.67	%	DOI[10.6019/CHEMBL4495564]
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	8912.5	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	=	31622.8	nM	PubChem BioAssay data set
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT63	Individual protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency	n.a.	56234.1	nM	PubChem BioAssay data set
NPT741	Individual protein	Tyrosinase	Homo sapiens	Ratio IC50	=	63.6	n.a.	PMID[25288494]
NPT741	Individual protein	Tyrosinase	Homo sapiens	IC50	=	8980.0	nM	PMID[25288494]
NPT43	Individual protein	Tyrosinase	Agaricus bisporus	IC50	=	90.0	nM	PMID[25288494]
NPT43	Individual protein	Tyrosinase	Agaricus bisporus	Ki	=	60.0	nM	PMID[20947360]
NPT53	Individual protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	56234.1	nM	PubChem BioAssay data set
NPT442	Individual protein	Ferritin light chain	Equus caballus	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT56	Individual protein	Beta-lactamase AmpC	Escherichia coli K-12	Potency	=	3548.1	nM	PubChem BioAssay data set
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	Inhibition	=	-67.0	%	PMID[21189019]
NPT568	Individual protein	Matrix metalloproteinase-2	Homo sapiens	Inhibition	=	90.0	%	PMID[21189019]
NPT43	Individual protein	Tyrosinase	Agaricus bisporus	Inhibition	=	54.0	%	PMID[21189019]
NPT569	Individual protein	Matrix metalloproteinase 8	Homo sapiens	Inhibition	=	100.0	%	PMID[21189019]
NPT5	Individual protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	16353.5	nM	PubChem BioAssay data set
NPT687	Individual protein	Histone deacetylase 8	Homo sapiens	Ki	=	177.95	nM	PMID[24900743]
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	14125.4	nM	PubChem BioAssay data set

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1759	Cell line	FM3A	Mus musculus	IC50	=	1100.0	nM	PMID[1732542]
NPT1490	Cell line	Ehrlich	Mus musculus	IC50	=	0.6	ug.mL-1	PMID[11975498]
NPT804	Cell line	HT-22	Mus musculus	EC50	=	4800.0	nM	PMID[20045220]
NPT804	Cell line	HT-22	Mus musculus	Ratio EC50	=	1.0	n.a.	PMID[20045220]
NPT804	Cell line	HT-22	Mus musculus	Efficacy	=	62.0	%	PMID[20045220]
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	11194.38	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	8090.96	nM	PubChem BioAssay data set
NPT369	Cell line	ACHN	Homo sapiens	GI50	n.a.	3334.26	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	10519.62	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	15922.09	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	2494.59	nM	PubChem BioAssay data set
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	n.a.	24547.09	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	5308.84	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	12589.25	nM	PubChem BioAssay data set
NPT376	Cell line	A498	Homo sapiens	GI50	n.a.	44055.49	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	6382.63	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	4045.76	nM	PubChem BioAssay data set
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	n.a.	3176.87	nM	PubChem BioAssay data set
NPT379	Cell line	HOP-62	Homo sapiens	GI50	n.a.	10864.26	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	9120.11	nM	PubChem BioAssay data set
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	n.a.	4446.31	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	15703.63	nM	PubChem BioAssay data set
NPT572	Cell line	DMS-273	Homo sapiens	GI50	n.a.	3828.25	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	10864.26	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	58076.44	nM	PubChem BioAssay data set
NPT385	Cell line	SR	Homo sapiens	GI50	n.a.	2837.92	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	5902.01	nM	PubChem BioAssay data set
NPT573	Cell line	M19-MEL	Homo sapiens	GI50	n.a.	13304.54	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	12387.97	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	3819.44	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	8491.8	nM	PubChem BioAssay data set
NPT574	Cell line	XF498	Homo sapiens	GI50	n.a.	4236.43	nM	PubChem BioAssay data set
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	n.a.	11939.88	nM	PubChem BioAssay data set
NPT389	Cell line	RPMI-8226	Homo sapiens	GI50	n.a.	7925.01	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	5058.25	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	7227.7	nM	PubChem BioAssay data set
NPT575	Cell line	KM-20L2	Homo sapiens	GI50	n.a.	4265.8	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	12133.89	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	9354.06	nM	PubChem BioAssay data set
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	n.a.	9225.71	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	24378.11	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	5140.44	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	3908.41	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	6367.96	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	17258.38	nM	PubChem BioAssay data set
NPT731	Cell line	LXFL 529	Homo sapiens	GI50	n.a.	6854.88	nM	PubChem BioAssay data set
NPT576	Cell line	DMS-114	Homo sapiens	GI50	n.a.	3715.35	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	n.a.	49431.07	nM	PubChem BioAssay data set
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	n.a.	6982.32	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	16069.41	nM	PubChem BioAssay data set
NPT398	Cell line	UACC-62	Homo sapiens	GI50	n.a.	5794.29	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	6516.28	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	13520.73	nM	PubChem BioAssay data set
NPT577	Cell line	RXF 631	Homo sapiens	GI50	n.a.	30549.21	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	5223.96	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	4102.04	nM	PubChem BioAssay data set
NPT578	Cell line	SNB-78	Homo sapiens	GI50	n.a.	48305.88	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	2792.54	nM	PubChem BioAssay data set
NPT579	Cell line	DLD-1	Homo sapiens	GI50	n.a.	5308.84	nM	PubChem BioAssay data set
NPT405	Cell line	NCI-H226	Homo sapiens	GI50	n.a.	11015.39	nM	PubChem BioAssay data set
NPT139	Cell line	HT-29	Homo sapiens	GI50	n.a.	4265.8	nM	PubChem BioAssay data set
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	n.a.	18879.91	nM	PubChem BioAssay data set
NPT406	Cell line	RXF 393	Homo sapiens	GI50	n.a.	25409.73	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	4236.43	nM	PubChem BioAssay data set
NPT732	Cell line	HOP-18	Homo sapiens	GI50	n.a.	15310.87	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	IC50	=	0.3	ug.mL-1	PMID[15187442]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	0.3	ug.mL-1	PMID[15187442]
NPT616	Cell line	MDCK	Canis lupus familiaris	MIC	=	10.0	ug.mL-1	PMID[15187442]
NPT2980	Cell line	Colon 26	Mus musculus	MIC	=	10.0	ug.mL-1	PMID[15187442]
NPT1081	Cell line	BXPC-3	Homo sapiens	GI50	=	19000.0	nM	PMID[24900743]
NPT393	Cell line	HCT-116	Homo sapiens	GI50	=	6920.0	nM	PMID[24900743]
NPT708	Cell line	HuT78	Homo sapiens	GI50	=	4990.0	nM	PMID[24900743]
NPT15	Cell line	Jurkat	Homo sapiens	GI50	=	1100.0	nM	PMID[24900743]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	252.0	mg	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	245.0	mg	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	80.3	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	53.1	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	24.7	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	15.6	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	1.5	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	87.0	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	11.5	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	7.2	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	51.9	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	40.8	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	4.5	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	52.4	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	43.1	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	6.8	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	47.7	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	45.6	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	8.4	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	43.3	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	Activity	=	48.3	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	7.4	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	53.8	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	38.8	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	11.9	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	43.5	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	44.6	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	7.7	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	37.2	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	55.1	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	8.0	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	35.4	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	56.5	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	7.5	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	34.4	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	58.1	%	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	27.0	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	GI	=	63.0	%	PMID[24308647]
NPT323	Cell line	SW-620	Homo sapiens	IC50	=	4400.0	nM	PMID[24308647]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	4500.0	nM	PMID[24308647]
NPT91	Cell line	KB	Homo sapiens	ID50	=	0.5	ug ml-1	PMID[6502608]
NPT91	Cell line	KB	Homo sapiens	ID50	=	3.6	nM ml-1	PMID[6502608]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	3294.4	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	2936.2	nM	PubChem BioAssay data set
NPT2974	Organism	Daedalea dickinsii	Daedalea dickinsii	MIC	=	0.2	ug.mL-1	PMID[10963310]
NPT2975	Organism	Colletotrichum orbiculare	Colletotrichum orbiculare	MIC	=	25.0	ug.mL-1	PMID[15187442]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.25	%	DOI[10.6019/CHEMBL4495565]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	0.6	ug.mL-1	PMID[11975498]
NPT2972	Organism	Pycnoporus coccineus	Pycnoporus coccineus	MIC	=	12.5	ug.mL-1	PMID[10963310]
NPT2550	Organism	Lenzites betulinus	Lenzites betulinus	MIC	=	12.5	ug.mL-1	PMID[10963310]
NPT2973	Organism	Schizophyllum commune	Schizophyllum commune	MIC	=	12.5	ug.mL-1	PMID[10963310]
NPT834	Organism	Trametes versicolor	Trametes versicolor	MIC	=	12.5	ug.mL-1	PMID[10963310]
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	MIC	=	50.0	ug.mL-1	PMID[15187442]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	0.3	ug.mL-1	PMID[15187442]
NPT1465	Organism	Legionella pneumophila	Legionella pneumophila	MIC	=	25.0	ug.mL-1	PMID[15187442]
NPT1465	Organism	Legionella pneumophila	Legionella pneumophila	MIC	=	6.25	ug.mL-1	PMID[15187442]
NPT852	Organism	Phomopsis obscurans	Phomopsis obscurans	MIC	=	12.0	ug.mL-1	PMID[15187442]
NPT2600	Organism	Fusarium solani	Fusarium solani	MIC	=	50.0	ug.mL-1	PMID[15187442]
NPT961	Organism	Pythium aphanidermatum	Pythium aphanidermatum	MIC	=	12.0	ug.mL-1	PMID[15187442]
NPT2254	Organism	Schistosoma mansoni	Schistosoma mansoni	In vitro activity	n.a.	n.a.	n.a.	Using ChEMBL to complement schistosome drug discovery
NPT167	Organism	Propionibacterium acnes	Propionibacterium acnes	MIC	=	12.5	ug.mL-1	PMID[8158169]
NPT2	Others	Unspecified	n.a.	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	1835.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	2267.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	3890.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	8912.5	nM	PubChem BioAssay data set
NPT2637	Organism	Colletotrichum lagenarium	Colletotrichum lagenarium	MIC	=	25.0	ug.mL-1	PMID[15187442]
NPT2976	Organism	Thanatephorus cucumeris	Thanatephorus cucumeris	MIC	=	12.0	ug.mL-1	PMID[15187442]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	99.78	n.a.	PMID[25288494]
NPT2	Others	Unspecified	n.a.	Inhibition	=	100.0	%	PMID[27094954]
NPT2	Others	Unspecified	n.a.	Inhibition	=	99.0	%	PMID[27094954]
NPT2	Others	Unspecified	n.a.	Inhibition	=	79.0	%	PMID[27094954]
NPT2	Others	Unspecified	n.a.	Inhibition	=	12.0	%	PMID[27094954]
NPT2	Others	Unspecified	n.a.	Inhibition	=	98.0	%	PMID[27094954]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	T/C	=	0.0	%	PMID[6502608]
NPT32	Organism	Mus musculus	Mus musculus	T/C	=	62.0	%	PMID[6502608]
NPT32	Organism	Mus musculus	Mus musculus	T/C	=	100.0	%	PMID[6502608]
NPT32	Organism	Mus musculus	Mus musculus	T/C	=	103.0	%	PMID[6502608]
NPT2524	Organism	Tyrophagus putrescentiae	Tyrophagus putrescentiae	mortality	=	0.0	%	PMID[10963310]
NPT2524	Organism	Tyrophagus putrescentiae	Tyrophagus putrescentiae	mortality	=	11.9	%	PMID[10963310]
NPT2524	Organism	Tyrophagus putrescentiae	Tyrophagus putrescentiae	mortality	=	33.6	%	PMID[10963310]
NPT2524	Organism	Tyrophagus putrescentiae	Tyrophagus putrescentiae	mortality	=	91.3	%	PMID[10963310]
NPT2524	Organism	Tyrophagus putrescentiae	Tyrophagus putrescentiae	mortality	=	100.0	%	PMID[10963310]
NPT2524	Organism	Tyrophagus putrescentiae	Tyrophagus putrescentiae	mortality	=	77.5	%	PMID[14519960]
NPT2524	Organism	Tyrophagus putrescentiae	Tyrophagus putrescentiae	mortality	=	55.5	%	PMID[14519960]
NPT489	Organism	Coptotermes formosanus	Coptotermes formosanus	mortality	=	0.0	%	PMID[10963310]
NPT489	Organism	Coptotermes formosanus	Coptotermes formosanus	mortality	=	20.0	%	PMID[14519960]
NPT489	Organism	Coptotermes formosanus	Coptotermes formosanus	mortality	=	50.0	%	PMID[14519960]
NPT489	Organism	Coptotermes formosanus	Coptotermes formosanus	mortality	=	100.0	%	PMID[10963310]
NPT489	Organism	Coptotermes formosanus	Coptotermes formosanus	mortality	=	10.0	%	PMID[10963310]
NPT489	Organism	Coptotermes formosanus	Coptotermes formosanus	mortality	=	40.0	%	PMID[10963310]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	mortality	=	18.8	%	PMID[14519960]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	mortality	=	45.2	%	PMID[14519960]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	mortality	=	96.3	%	PMID[14519960]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	mortality	=	100.0	%	PMID[14519960]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	mortality	=	7.8	%	PMID[14519960]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	mortality	=	2.6	%	PMID[15187442]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	mortality	=	11.9	%	PMID[15187442]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	mortality	=	0.0	%	PMID[15187442]
NPT2525	Organism	Dermatophagoides farinae	Dermatophagoides farinae	mortality	=	99.0	%	PMID[15187442]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	mortality	=	0.0	%	PMID[15187442]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	mortality	=	100.0	%	PMID[15187442]
NPT847	Organism	Reticulitermes speratus	Reticulitermes speratus	mortality	=	13.3	%	PMID[15187442]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Mus musculus	Liver	T1/2	=	1.0	hr	PMID[24900743]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Tyrophagus putrescentiae	LC50	=	0.24	g/m2	PMID[14519960]
-	Tyrophagus putrescentiae	LC50	=	0.246	g/m2	PMID[10963310]
-	Dermatophagoides farinae	LC50	=	0.37	g/m2	PMID[14519960]
-	Coptotermes formosanus	LC50	=	0.08	g/m2	PMID[14519960]
-	Coptotermes formosanus	LC50	=	0.07	g/m2	PMID[10963310]
-	Reticulitermes speratus	LC50	=	0.03	g/m2	PMID[15187442]

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 NPC46565 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	26461
0.1-0.2	21296
0.2-0.3	2048
0.3-0.4	49
0.4-0.5	2
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	0

Similarity Score	Similarity Level	Natural Product ID
0.5588	Remote Similarity	NPC229046
0.5143	Remote Similarity	NPC281195

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC46565 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4379
0.1-0.2	4437
0.2-0.3	324
0.3-0.4	10
0.4-0.5	0
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