NPASS Compound

Natural Product: NPC212415

Natural Product ID	NPC212415
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Beta-Lapachone
IUPAC Name	2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
Synonyms	Beta-Lapachone; Lapachone, Beta-
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL15192
PubChem CID	3885
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0001640] Naphthopyrans [CHEMONTID:0001641] Naphthopyranones

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 34 0 0 0 0 0 0 0 0999 V2000 1.1818 3.2693 -1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 2.1070 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 1.4739 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 0.2480 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.2981 0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -0.0572 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 1.2890 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 2.1698 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 -0.2106 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 -1.1167 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 -0.4815 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 0.0415 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 1.3976 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 1.9027 -1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8283 -0.6943 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 -1.9623 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -2.5010 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 -1.7736 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 1.7924 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 1.2180 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 2.9917 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 2.6742 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 -1.0975 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1272 -0.3289 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 0.6784 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2348 -0.7251 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -1.4174 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -2.0066 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7078 -0.2768 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -2.5986 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 -3.5133 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 -2.1939 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 6 9 1 0 6 10 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 2 1 0 8 3 1 0 18 11 1 0 7 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 15 29 1 0 16 30 1 0 17 31 1 0 18 32 1 0 M END

Standard InCHIKey	QZPQTZZNNJUOLS-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
SMILES	O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2

Calculated Properties

Physi-Chem Properties

Molecular Weight:	242.09	Volume:	252.879 ? Van der Waals volume.
Dense:	0.957	LogP:	2.472 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.649 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.164 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	0.0	Rigid Bonds:	18.0
TPSA:	43.37 ? Topological Polar Surface Area.	H-Bond Acceptor:	3.0
H-Bond Donor:	0.0	Rings:	3.0
Heavy Atoms:	3.0

MedChem Properties

QED Drug-Likeness Score:	0.657	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.624	Fsp³:	0.333
MCE-18:	41.4 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	1
Colloidal aggregators:	0.084	Fluc inhibitor:	0.18 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.391 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.443 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.706	Promiscuous compounds:	0.119

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.572	MDCK Permeability:	-4.5
Pgp-inhibitor:	0.999	Pgp-substrate:	0.0
PAMPA:	0.325 ? 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):	0.787
20% Bioavailability (F20%):	0.067	30% Bioavailability (F30%):	0.93
50% Bioavailability (F50%):	0.829

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.006	MRP1:	0.273
Plasma Protein Binding (PPB):	98.442%	Volume Distribution (VD):	0.418
Fu:	1.38% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.989
OATP1B3 inhibitor:	0.993	BCRP inhibitor:	0.0
BSEP inhibitor:	0.998

ADMET: Metabolism

CYP1A2-inhibitor:	0.04	CYP1A2-substrate:	1.0
CYP2C19-inhibitor:	0.013	CYP2C19-substrate:	1.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	1.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.356
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.925
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.992 ? 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):

6.353

Half-life (T1/2):

1.047

ADMET: Toxicity

hERG Blockers:	0.066	hERG Blockers (10um):	0.433
Human Hepatotoxicity (H-HT):	0.756	Drug-induced Liver Injury (DILI):	0.619
AMES Toxicity:	0.698	Rat Oral Acute Toxicity:	0.341
Maximum Recommended Daily Dose:	0.458	Skin Sensitization:	0.956
Carcinogencity:	0.869	Eye Corrosion:	0.739
Eye Irritation:	0.967	Respiratory Toxicity:	0.331
Drug-induced Neurotoxicity:	0.632	Ototoxicity:	0.231
Hematotoxicity:	0.663	Drug-induced Nephrotoxicity:	0.76
Genotoxicity:	0.597	RPMI-8226 Immunitoxicity:	0.085
A549 Cytotoxicity:	0.045	Hek293 Cytotoxicity:	0.226
BCF:	1.701 ? 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:	5.253 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.579 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	6.214 ? 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
NPO8246	Lantana involucrata	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15217280]
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17950604]
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	Eukaryota	n.a.	bark	n.a.	PMID[17950604]
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	Eukaryota	n.a.	Brazilian	n.a.	PMID[19674905]
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32044231]
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	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]
NPO8246	Lantana involucrata	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18640	Tectona grandis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18640	Tectona grandis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18640	Tectona grandis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18640	Tectona grandis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8246	Lantana involucrata	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18640	Tectona grandis	Species	Lamiaceae	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]
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]

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
Inhibition	32
Potency	134
AC50	5
IC50	146
Ki	5
Activity	78
Kcat/Km	5
Ratio	9
MTD	1
ED50	2
GI50	101
MGM	1
EC50	3
FC	7
MIC	31
MBC	1
Ratio IC50	5
Ratio CC50/IC50	4
TGI	5
T/C	1
FIC	12
FICI	5
IC50 relative	1
CC50	6
Lysis	1

Activity Type	# Activity
Individual protein	147
Cell line	253
Protein-protein interaction	3
Single protein	7
Organism	115
Protein complex	6
Unchecked	13
Non-molecular	23
Others	34

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1418	Individual protein	Anandamide amidohydrolase	Homo sapiens	Inhibition	=	25.41	%	PMID[19850474]
NPT163	Individual protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	=	8912.5	nM	PubChem BioAssay data set
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT211	Individual protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT1416	Individual protein	Neuropeptide S receptor	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	29092.9	nM	PubChem BioAssay data set
NPT1619	Individual protein	Galactokinase	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT105	Individual protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	14125.4	nM	PubChem BioAssay data set
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	79432.8	nM	PubChem BioAssay data set
NPT105	Individual protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	19952.6	nM	PubChem BioAssay data set
NPT1139	Individual protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	9200.0	nM	PubChem BioAssay data set
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	AC50	=	31622.78	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	15848.93	nM	PubChem BioAssay data set
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	AC50	=	3981.07	nM	PubChem BioAssay data set
NPT208	Individual protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	3981.07	nM	PubChem BioAssay data set
NPT110	Individual protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	15848.93	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	8912.5	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
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	14125.4	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	20596.2	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	Potency	n.a.	461.1	nM	PubChem BioAssay data set
NPT104	Individual protein	Cerebroside-sulfatase	Homo sapiens	Potency	n.a.	3380.8	nM	PubChem BioAssay data set
NPT105	Individual protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT1078	Individual protein	Indoleamine 2,3-dioxygenase	Homo sapiens	Ki	=	100.0	nM	PMID[25970480]
NPT203	Individual protein	Carboxylesterase 2	Homo sapiens	Ki	=	109.0	nM	PMID[28112927]
NPT166	Individual protein	Acyl coenzyme A:cholesterol acyltransferase	Homo sapiens	Ki	=	1220.0	nM	PMID[28112927]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	Inhibition	=	10.0	%	PMID[28112927]
NPT166	Individual protein	Acyl coenzyme A:cholesterol acyltransferase	Homo sapiens	Activity	=	12.0	%	PMID[28112927]
NPT203	Individual protein	Carboxylesterase 2	Homo sapiens	Activity	=	6.0	%	PMID[28112927]
NPT2936	Individual protein	NADPH--cytochrome P450 reductase	Homo sapiens	Activity	=	923.0	micromol/min	PMID[28214631]
NPT2936	Individual protein	NADPH--cytochrome P450 reductase	Homo sapiens	IC50	=	11000.0	nM	PMID[28214631]
NPT1078	Individual protein	Indoleamine 2,3-dioxygenase	Homo sapiens	IC50	=	440.0	nM	PMID[32055299]
NPT1078	Individual protein	Indoleamine 2,3-dioxygenase	Homo sapiens	IC50	=	1000.0	nM	PMID[32055299]
NPT1078	Individual protein	Indoleamine 2,3-dioxygenase	Homo sapiens	IC50	=	440.0	nM	PMID[33341650]
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	5.0	nM	PubChem BioAssay data set
NPT537	Individual protein	Ras-related protein Rab-9A	Homo sapiens	Potency	=	58047.9	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	5623.4	nM	PubChem BioAssay data set
NPT796	Individual protein	Peripheral myelin protein 22	Homo sapiens	Potency	=	37933.0	nM	PubChem BioAssay data set
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	1990.5	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	1581.1	nM	PubChem BioAssay data set
NPT58	Individual protein	Bloom syndrome protein	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT501	Individual protein	Alpha-galactosidase A	Homo sapiens	Potency	=	8912.5	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	21192.3	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	3548.1	nM	PubChem BioAssay data set
NPT9	Individual protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT4907	Individual protein	Tyrosyl-DNA phosphodiesterase 2	Homo sapiens	IC50	=	970.0	nM	PMID[23859074]
NPT5220	Individual protein	Mucosa-associated lymphoid tissue lymphoma translocation protein 1	Homo sapiens	IC50	=	1200.0	nM	PMID[26496175]
NPT5220	Individual protein	Mucosa-associated lymphoid tissue lymphoma translocation protein 1	Homo sapiens	IC50	=	1900.0	nM	PMID[26496175]
NPT21775	Single protein	60 kDa chaperonin	Escherichia coli (strain K12)	IC50	>	250000.0	nM	PMID[30852084]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	3548.1	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT940	Individual protein	Serine/threonine-protein kinase mTOR	Homo sapiens	Potency	=	13091.8	nM	PubChem BioAssay data set
NPT940	Individual protein	Serine/threonine-protein kinase mTOR	Homo sapiens	Potency	=	26121.6	nM	PubChem BioAssay data set
NPT95	Individual protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT96	Individual protein	Thrombopoietin	Homo sapiens	Potency	=	1584.9	nM	PubChem BioAssay data set
NPT95	Individual protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	8912.5	nM	PubChem BioAssay data set
NPT800	Individual protein	M-phase phosphoprotein 8	Homo sapiens	Potency	n.a.	26679.5	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	37685.8	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	18887.6	nM	PubChem BioAssay data set
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	IC50	=	3000.0	nM	DOI[10.1039/C1MD00199J]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Ki	=	3550.0	nM	PMID[21596573]
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT444	Individual protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	8348.1	nM	PubChem BioAssay data set
NPT698	Individual protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	15003.0	nM	PubChem BioAssay data set
NPT98	Individual protein	HERG	Homo sapiens	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT444	Individual protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	5011.9	nM	PubChem BioAssay data set
NPT888	Individual protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	14689.2	nM	PubChem BioAssay data set
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	11.21	%	PMID[23062825]
NPT983	Protein complex	Nuclear factor NF-kappa-B complex	Homo sapiens	IC50	=	4000.0	nM	PMID[24775915]
NPT935	Individual protein	Quinone reductase 1)	Homo sapiens	Activity	=	1146.0	micromol/min	PMID[24874653]
NPT935	Individual protein	Quinone reductase 1)	Homo sapiens	Kcat/Km	=	2.6	10'6/M/s	PMID[24874653]
NPT935	Individual protein	Quinone reductase 1)	Homo sapiens	IC50	=	3400.0	nM	PMID[27341379]
NPT935	Individual protein	Quinone reductase 1)	Homo sapiens	IC50	>	10000.0	nM	PMID[27341379]
NPT935	Individual protein	Quinone reductase 1)	Homo sapiens	Activity	=	1258.0	micromol/min	PMID[28214631]
NPT935	Individual protein	Quinone reductase 1)	Homo sapiens	IC50	=	3000.0	nM	PMID[28214631]
NPT935	Individual protein	Quinone reductase 1)	Homo sapiens	Activity	=	15.86	nmol/mg	PMID[28710963]
NPT935	Individual protein	Quinone reductase 1)	Homo sapiens	Kcat/Km	=	4.4	10'6/M/s	PMID[30508483]
NPT935	Individual protein	Quinone reductase 1)	Homo sapiens	Activity	=	1155.0	micromol/min	PMID[30508483]
NPT935	Individual protein	Quinone reductase 1)	Homo sapiens	Activity	=	724.0	micromol/min	PMID[30508483]
NPT935	Individual protein	Quinone reductase 1)	Homo sapiens	Ratio	=	20.0	n.a.	PMID[30508483]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-1.28	%	DOI[10.6019/CHEMBL4495564]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-2.44	%	DOI[10.6019/CHEMBL4495564]
NPT935	Individual protein	Quinone reductase 1)	Homo sapiens	Activity	=	1220.0	micromol/min	PMID[32464425]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	2.13	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-1.55	%	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	=	610.0	nM	PMID[35620927]
NPT46	Individual protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT46	Individual protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	7079.5	nM	PubChem BioAssay data set
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
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	=	5011.9	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT583	Individual protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	10000.0	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
NPT534	Individual protein	Phosphoglycerate kinase, glycosomal	Trypanosoma brucei brucei	Potency	n.a.	37933.0	nM	PubChem BioAssay data set
NPT755	Individual protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	19011.5	nM	PubChem BioAssay data set
NPT478	Individual protein	Ataxin-2	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	7943.3	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	8912.5	nM	PubChem BioAssay data set
NPT478	Individual protein	Ataxin-2	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-2.91	%	PMID[23062825]
NPT920	Individual protein	Alpha-synuclein	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT21773	Single protein	Thiosulfate sulfurtransferase	Homo sapiens	IC50	=	120.0	nM	PMID[30852084]
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT442	Individual protein	Ferritin light chain	Equus caballus	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT53	Individual protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	63095.7	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	=	5011.9	nM	PubChem BioAssay data set
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	112201.8	nM	PubChem BioAssay data set
NPT5	Individual protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	14125.4	nM	PubChem BioAssay data set
NPT62	Individual protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	756.9	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
NPT78	Individual protein	Beta amyloid A4 protein	Homo sapiens	Potency	n.a.	29092.9	nM	PubChem BioAssay data set
NPT29665	Single protein	Quinone reductase 1	Homo sapiens	Activity	=	1188.0	micromol/min	PMID[33984806]
NPT29665	Single protein	Quinone reductase 1	Homo sapiens	Kcat/Km	=	2.6	10^6/M/s	PMID[33984806]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	=	1410.0	nM	PMID[11448231]
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	=	760.0	nM	PMID[11448231]
NPT407	Cell line	COLO 205	Homo sapiens	GI50	=	1780.0	nM	PMID[11448231]
NPT399	Cell line	SF-295	Homo sapiens	GI50	=	1540.0	nM	PMID[11448231]
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	=	310.0	nM	PMID[11448231]
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	=	1820.0	nM	PMID[11448231]
NPT368	Cell line	SN12C	Homo sapiens	GI50	=	1450.0	nM	PMID[11448231]
NPT90	Cell line	DU-145	Homo sapiens	GI50	=	1740.0	nM	PMID[11448231]
NPT400	Cell line	MDA-MB-435	Homo sapiens	GI50	=	21400.0	nM	PMID[11448231]
NPT4461	Cell line	Panel (Carcinoma cell lines)	Homo sapiens	MGM	=	1.12	n.a.	PMID[11448231]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	270.0	nM	PMID[17249647]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	0.4	ug.mL-1	PMID[17827021]
NPT180	Cell line	HCT-8	Homo sapiens	IC50	=	0.2	ug.mL-1	PMID[17827021]
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	=	0.06	ug.mL-1	PMID[17827021]
NPT399	Cell line	SF-295	Homo sapiens	IC50	=	0.22	ug.mL-1	PMID[17827021]
NPT80	Cell line	Raji	Homo sapiens	Activity	=	50.0	%	PMID[19674905]
NPT80	Cell line	Raji	Homo sapiens	Activity	>	80.0	%	PMID[17950604]
NPT81	Cell line	A549	Homo sapiens	Activity	=	43.0	%	PMID[17609380]
NPT91	Cell line	KB	Homo sapiens	IC50	=	1200.0	nM	PMID[15217280]
NPT91	Cell line	KB	Homo sapiens	IC50	=	1800.0	nM	PMID[15217280]
NPT91	Cell line	KB	Homo sapiens	IC50	=	1000.0	nM	PMID[15217280]
NPT81	Cell line	A549	Homo sapiens	IC50	=	1500.0	nM	PMID[15217280]
NPT309	Cell line	1A9	Homo sapiens	IC50	=	800.0	nM	PMID[15217280]
NPT309	Cell line	1A9	Homo sapiens	IC50	>	800.0	nM	PMID[15217280]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	800.0	nM	PMID[15217280]
NPT307	Cell line	HOS	Homo sapiens	IC50	=	1400.0	nM	PMID[15217280]
NPT308	Cell line	CAKI-1	Homo sapiens	IC50	>	5000.0	nM	PMID[15217280]
NPT308	Cell line	CAKI-1	Homo sapiens	Inhibition	=	42.0	%	PMID[15217280]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	7.4	nM	PMID[18829316]
NPT90	Cell line	DU-145	Homo sapiens	Inhibition	=	100.0	%	PMID[18829316]
NPT941	Cell line	HaCaT	Homo sapiens	IC50	=	700.0	nM	PMID[10479319]
NPT941	Cell line	HaCaT	Homo sapiens	Activity	=	329.0	mU	PMID[10479319]
NPT927	Cell line	PBMC	Homo sapiens	IC50	>	20600.0	nM	DOI[10.1039/C4MD00371C]
NPT399	Cell line	SF-295	Homo sapiens	IC50	=	910.0	nM	DOI[10.1039/C4MD00371C]
NPT180	Cell line	HCT-8	Homo sapiens	IC50	=	830.0	nM	PMID[21115213]
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	=	250.0	nM	PMID[26142490]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	1650.0	nM	DOI[10.1039/C4MD00371C]
NPT306	Cell line	PC-3	Homo sapiens	EC50	=	1130.0	nM	PMID[19674905]
NPT81	Cell line	A549	Homo sapiens	EC50	=	4210.0	nM	PMID[19674905]
NPT83	Cell line	MCF7	Homo sapiens	EC50	=	9960.0	nM	PMID[19674905]
NPT179	Cell line	A2780	Homo sapiens	GI50	=	1100.0	nM	PMID[20304655]
NPT1723	Cell line	HBL-100	Homo sapiens	GI50	=	690.0	nM	PMID[20304655]
NPT165	Cell line	HeLa	Homo sapiens	GI50	=	810.0	nM	PMID[20304655]
NPT1577	Cell line	SW1573	Homo sapiens	GI50	=	760.0	nM	PMID[20304655]
NPT396	Cell line	T47D	Homo sapiens	GI50	=	2300.0	nM	PMID[20304655]
NPT1183	Cell line	WiDr	Homo sapiens	GI50	=	2000.0	nM	PMID[22560628]
NPT927	Cell line	PBMC	Homo sapiens	IC50	=	2100.0	nM	PMID[20378360]
NPT306	Cell line	PC-3	Homo sapiens	FC	=	0.243	n.a.	PMID[16680159]
NPT116	Cell line	HL-60	Homo sapiens	Ratio	=	61.36	n.a.	PMID[21115213]
NPT116	Cell line	HL-60	Homo sapiens	Ratio	=	8.33	n.a.	PMID[21115213]
NPT400	Cell line	MDA-MB-435	Homo sapiens	Ratio	=	83.17	n.a.	PMID[21115213]
NPT400	Cell line	MDA-MB-435	Homo sapiens	Ratio	=	5.16	n.a.	PMID[21115213]
NPT180	Cell line	HCT-8	Homo sapiens	Ratio	=	72.41	n.a.	PMID[21115213]
NPT180	Cell line	HCT-8	Homo sapiens	Ratio	=	11.41	n.a.	PMID[21115213]
NPT399	Cell line	SF-295	Homo sapiens	Ratio	=	58.75	n.a.	PMID[21115213]
NPT399	Cell line	SF-295	Homo sapiens	Ratio	=	8.72	n.a.	PMID[21115213]
NPT65	Cell line	HepG2	Homo sapiens	Potency	n.a.	3981.1	nM	PubChem BioAssay data set
NPT71	Cell line	HEK293	Homo sapiens	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT71	Cell line	HEK293	Homo sapiens	Potency	n.a.	23099.9	nM	PubChem BioAssay data set
NPT519	Cell line	SH-SY5Y	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	510.5	nM	PubChem BioAssay data set
NPT367	Cell line	MDA-N	Homo sapiens	GI50	n.a.	200.45	nM	PubChem BioAssay data set
NPT369	Cell line	ACHN	Homo sapiens	GI50	n.a.	496.59	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	426.58	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	492.04	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	3155.0	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	62.37	nM	PubChem BioAssay data set
NPT90	Cell line	DU-145	Homo sapiens	GI50	n.a.	639.73	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	463.45	nM	PubChem BioAssay data set
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	n.a.	272.27	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	426.58	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	244.91	nM	PubChem BioAssay data set
NPT376	Cell line	A498	Homo sapiens	GI50	n.a.	5420.01	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	234.42	nM	PubChem BioAssay data set
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	n.a.	707.95	nM	PubChem BioAssay data set
NPT379	Cell line	HOP-62	Homo sapiens	GI50	n.a.	647.14	nM	PubChem BioAssay data set
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	247.17	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	337.29	nM	PubChem BioAssay data set
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	n.a.	398.11	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	571.48	nM	PubChem BioAssay data set
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	n.a.	506.99	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	881.05	nM	PubChem BioAssay data set
NPT385	Cell line	SR	Homo sapiens	GI50	n.a.	214.78	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	2238.72	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	431.52	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	1358.31	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	605.34	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	316.23	nM	PubChem BioAssay data set
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	n.a.	946.24	nM	PubChem BioAssay data set
NPT389	Cell line	RPMI-8226	Homo sapiens	GI50	n.a.	283.79	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	683.91	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	138.36	nM	PubChem BioAssay data set
NPT457	Cell line	BT-549	Homo sapiens	GI50	n.a.	721.11	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	1419.06	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	753.36	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	358.1	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	289.07	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	277.33	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	682.34	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	1721.87	nM	PubChem BioAssay data set
NPT306	Cell line	PC-3	Homo sapiens	GI50	n.a.	847.23	nM	PubChem BioAssay data set
NPT83	Cell line	MCF7	Homo sapiens	GI50	n.a.	454.99	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	n.a.	1845.02	nM	PubChem BioAssay data set
NPT396	Cell line	T47D	Homo sapiens	GI50	n.a.	411.15	nM	PubChem BioAssay data set
NPT398	Cell line	UACC-62	Homo sapiens	GI50	n.a.	475.34	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	1032.76	nM	PubChem BioAssay data set
NPT400	Cell line	MDA-MB-435	Homo sapiens	GI50	n.a.	2074.91	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	699.84	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	729.46	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	1199.5	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	93.76	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	907.82	nM	PubChem BioAssay data set
NPT139	Cell line	HT-29	Homo sapiens	GI50	n.a.	2500.35	nM	PubChem BioAssay data set
NPT405	Cell line	NCI-H226	Homo sapiens	GI50	n.a.	1348.96	nM	PubChem BioAssay data set
NPT406	Cell line	RXF 393	Homo sapiens	GI50	n.a.	1409.29	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	1914.26	nM	PubChem BioAssay data set
NPT1723	Cell line	HBL-100	Homo sapiens	GI50	=	380.0	nM	PMID[22560628]
NPT165	Cell line	HeLa	Homo sapiens	GI50	=	1000.0	nM	PMID[22560628]
NPT1577	Cell line	SW1573	Homo sapiens	GI50	=	840.0	nM	PMID[22560628]
NPT165	Cell line	HeLa	Homo sapiens	GI50	=	4600.0	nM	PMID[22819765]
NPT15	Cell line	Jurkat	Homo sapiens	GI50	=	6100.0	nM	PMID[22819765]
NPT15	Cell line	Jurkat	Homo sapiens	Activity	=	51.0	%	PMID[22819765]
NPT81	Cell line	A549	Homo sapiens	GI50	=	800.0	nM	PMID[22819765]
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	=	600.0	nM	PMID[22819765]
NPT114	Cell line	LoVo	Homo sapiens	GI50	=	300.0	nM	PMID[22819765]
NPT306	Cell line	PC-3	Homo sapiens	GI50	=	10.0	nM	PMID[22819765]
NPT941	Cell line	HaCaT	Homo sapiens	Activity	=	268.0	mU/ml	PMID[24964246]
NPT941	Cell line	HaCaT	Homo sapiens	IC50	=	900.0	nM	PMID[24964246]
NPT113	Cell line	RAW264.7	Mus musculus	IC50	=	4060.0	nM	PMID[23232148]
NPT113	Cell line	RAW264.7	Mus musculus	IC50	=	470.0	nM	PMID[23232148]
NPT81	Cell line	A549	Homo sapiens	IC50	=	5700.0	nM	PMID[24874653]
NPT2335	Cell line	NCI-H596	n.a.	IC50	=	23000.0	nM	PMID[24874653]
NPT81	Cell line	A549	Homo sapiens	Ratio IC50	=	3.6	n.a.	PMID[25677663]
NPT81	Cell line	A549	Homo sapiens	IC50	=	7000.0	nM	PMID[25677663]
NPT81	Cell line	A549	Homo sapiens	IC50	=	25000.0	nM	PMID[25677663]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	1570.0	nM	PMID[26142490]
NPT112	Cell line	MOLT-4	Homo sapiens	IC50	=	780.0	nM	PMID[26142490]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	870.0	nM	PMID[26142490]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	1650.0	nM	PMID[26142490]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	1820.0	nM	PMID[26142490]
NPT377	Cell line	OVCAR-3	Homo sapiens	IC50	=	1900.0	nM	PMID[26142490]
NPT381	Cell line	OVCAR-8	Homo sapiens	IC50	=	1160.0	nM	DOI[10.1039/C4MD00371C]
NPT399	Cell line	SF-295	Homo sapiens	IC50	=	950.0	nM	PMID[26142490]
NPT927	Cell line	PBMC	Homo sapiens	IC50	>	20630.0	nM	PMID[26142490]
NPT616	Cell line	MDCK	Canis lupus familiaris	IC50	=	13500.0	nM	PMID[26142490]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	970.0	nM	DOI[10.1039/C4MD00371C]
NPT81	Cell line	A549	Homo sapiens	IC50	=	3700.0	nM	PMID[26803578]
NPT81	Cell line	A549	Homo sapiens	TGI	=	70.1	%	PMID[26803578]
NPT81	Cell line	A549	Homo sapiens	T/C	=	29.5	%	PMID[26803578]
NPT81	Cell line	A549	Homo sapiens	IC50	=	800.0	nM	PMID[26883150]
NPT170	Cell line	SK-MEL-28	Homo sapiens	IC50	=	600.0	nM	PMID[26883150]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	500.0	nM	PMID[26883150]
NPT114	Cell line	LoVo	Homo sapiens	IC50	=	300.0	nM	PMID[26883150]
NPT81	Cell line	A549	Homo sapiens	TGI	=	70.7	%	PMID[28214631]
NPT81	Cell line	A549	Homo sapiens	TGI	=	78.5	%	PMID[28710963]
NPT81	Cell line	A549	Homo sapiens	TGI	=	84.9	%	PMID[28710963]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	4300.0	nM	PMID[30003778]
NPT111	Cell line	K562	Homo sapiens	IC50	=	1600.0	nM	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	97.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	93.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	90.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	86.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	38.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	4.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	7.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	15.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	8.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	48.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	62.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	14.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	20.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	3.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	63.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	21.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	53.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	18.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	27.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	57.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	16.0	%	PMID[30003778]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	24.0	%	PMID[30003778]
NPT1182	Cell line	J774.A1	Mus musculus	IC50	>	200.0	ug.mL-1	PMID[31378595]
NPT81	Cell line	A549	Homo sapiens	IC50	=	3100.0	nM	PMID[30508483]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	1390.0	nM	PMID[32044231]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	710.0	nM	PMID[32044231]
NPT81	Cell line	A549	Homo sapiens	IC50	=	1960.0	nM	PMID[32044231]
NPT83	Cell line	MCF7	Homo sapiens	GI50	=	4170.0	nM	PMID[32464425]
NPT65	Cell line	HepG2	Homo sapiens	GI50	=	2830.0	nM	PMID[32464425]
NPT81	Cell line	A549	Homo sapiens	GI50	=	3320.0	nM	PMID[32464425]
NPT65	Cell line	HepG2	Homo sapiens	GI50	=	6300.0	nM	PMID[32464425]
NPT81	Cell line	A549	Homo sapiens	GI50	=	6000.0	nM	PMID[32464425]
NPT65	Cell line	HepG2	Homo sapiens	GI50	=	6210.0	nM	PMID[32464425]
NPT81	Cell line	A549	Homo sapiens	GI50	=	6190.0	nM	PMID[32464425]
NPT65	Cell line	HepG2	Homo sapiens	Inhibition	=	67.34	%	PMID[32464425]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	2830.0	nM	PMID[32682198]
NPT81	Cell line	A549	Homo sapiens	IC50	=	3320.0	nM	PMID[32682198]
NPT81	Cell line	A549	Homo sapiens	IC50	=	6000.0	nM	PMID[32682198]
NPT65	Cell line	HepG2	Homo sapiens	TGI	=	67.44	%	PMID[32682198]
NPT81	Cell line	A549	Homo sapiens	IC50	=	5700.0	nM	PMID[33984806]
NPT6530	Cell line	MOLM-13	Homo sapiens	GI50	=	34500.0	nM	PMID[35687347]
NPT81	Cell line	A549	Homo sapiens	IC50	=	1960.0	nM	PMID[37343498]
NPT81	Cell line	A549	Homo sapiens	Activity	=	69.1	%	PMID[34303080]
NPT111	Cell line	K562	Homo sapiens	GI50	=	41000.0	nM	PMID[35687347]
NPT81	Cell line	A549	Homo sapiens	IC50	=	3700.0	nM	PMID[35033884]
NPT2299	Cell line	CAL-51	Homo sapiens	GI50	=	8300.0	nM	PMID[35687347]
NPT81	Cell line	A549	Homo sapiens	Activity	=	67.7	%	PMID[34303080]
NPT393	Cell line	HCT-116	Homo sapiens	GI50	=	12900.0	nM	PMID[35687347]
NPT65	Cell line	HepG2	Homo sapiens	IC50 relative	=	2300.0	nM	ECBD screening data for assay EOS300108
NPT81	Cell line	A549	Homo sapiens	IC50	=	29000.0	nM	PMID[33984806]
NPT2427	Cell line	HCC1954	Homo sapiens	GI50	=	31800.0	nM	PMID[35687347]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	1390.0	nM	PMID[37343498]
NPT83	Cell line	MCF7	Homo sapiens	GI50	=	12200.0	nM	PMID[35687347]
NPT1649	Cell line	MV4-11	Homo sapiens	GI50	=	70100.0	nM	PMID[35687347]
NPT457	Cell line	BT-549	Homo sapiens	GI50	=	11400.0	nM	PMID[35687347]
NPT81	Cell line	A549	Homo sapiens	IC50	=	16000.0	nM	PMID[33984806]
NPT189	Cell line	Vero	Chlorocebus aethiops	CC50	<	3100.0	nM	PMID[22795899]
NPT71	Cell line	HEK293	Homo sapiens	CC50	>	10000.0	nM	DOI[10.6019/CHEMBL4296183]
NPT857	Cell line	LLC-PK1	Sus scrofa	CC50	=	2090.0	nM	PMID[33333397]
NPT171	Cell line	MRC5	Homo sapiens	CC50	=	2090.0	nM	PMID[33333397]
NPT65	Cell line	HepG2	Homo sapiens	CC50	=	2090.0	nM	PMID[33333397]
NPT81	Cell line	A549	Homo sapiens	CC50	=	2090.0	nM	PMID[33333397]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	10000.0	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3162.28	nM	PMID[19734910]
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	=	7943.28	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	6309.57	nM	PMID[19734910]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	10417.9	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	18526.0	nM	PubChem BioAssay data set
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	1.86	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.3	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.29	%	DOI[10.6019/CHEMBL4495565]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	4.7	n.a.	PMID[33984806]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	=	46.0	%	PMID[35436747]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	5.1	n.a.	PMID[33984806]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	=	49.0	%	PMID[35436747]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	20500.0	nM	PMID[33333397]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	=	76.0	%	PMID[35436747]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	35.0	%	PMID[35436747]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[35580424]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	=	44.0	%	PMID[35436747]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	100.0	%	PMID[35436747]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	50.0	%	PMID[35436747]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	=	55.0	%	PMID[35436747]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	24700.0	nM	PMID[18029184]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	107.5	%	PMID[18029184]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	100.0	%	PMID[18029184]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	2.9	%	PMID[18029184]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	2200.0	nM	PMID[15217280]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	2000.0	nM	PMID[15217280]
NPT1266	Organism	Leptomonas seymouri	Leptomonas seymouri	IC50	=	400.0	nM	PMID[18276039]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	391500.0	nM	PMID[26118339]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	91.3	%	PMID[22795899]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	<	3100.0	nM	PMID[22795899]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	6000.0	nM	PMID[22819765]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	400.0	nM	PMID[22819765]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI50	=	600.0	nM	PMID[22819765]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MBC	=	80.7	uM	DOI[10.1007/s00044-011-9788-9]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	20170.0	nM	DOI[10.1007/s00044-011-9788-9]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1600.0	nM	PMID[23353747]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	1390.0	nM	PMID[23535320]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	2900.0	nM	PMID[23535320]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	1130.0	nM	PMID[23535320]
NPT1021	Organism	Leishmania infantum	Leishmania infantum	IC50	=	670.0	nM	PMID[23535320]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	950.0	nM	PMID[26142490]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	4000.0	nM	PMID[26496175]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	400.0	nM	PMID[26883150]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	600.0	nM	PMID[26883150]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	300.0	nM	PMID[26883150]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	<	10.0	nM	PMID[26883150]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	391500.0	nM	DOI[10.1039/C6MD00216A]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1570.0	nM	PMID[27341379]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	870.0	nM	PMID[27341379]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1650.0	nM	PMID[27341379]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	250.0	nM	PMID[27341379]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1160.0	nM	PMID[27341379]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	20630.0	nM	PMID[27341379]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	25310.0	nM	PMID[28094224]
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	10000.0	nM	DOI[10.6019/CHEMBL4296183]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>	10000.0	nM	DOI[10.6019/CHEMBL4296183]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	1.56	ug.mL-1	PMID[31378595]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	3.12	ug.mL-1	PMID[31378595]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	6.25	ug.mL-1	PMID[31378595]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	100.0	ug.mL-1	PMID[31306817]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	61300.0	nM	PMID[31306817]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	FIC	=	0.25	ug ml-1	PMID[35436747]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	n.a.	n.a.	n.a.	PMID[35436747]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	125.0	ug.mL-1	PMID[35436747]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	FICI	=	0.31	n.a.	PMID[35436747]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	3.9	ug.mL-1	PMID[35436747]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	FIC	=	0.06	ug ml-1	PMID[35436747]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	391500.0	nM	PMID[33158575]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	100.0	ug.mL-1	PMID[35436747]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	25.0	ug.mL-1	PMID[35436747]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	FC	=	3.0	n.a.	PMID[35436747]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	FICI	=	0.5	n.a.	PMID[35436747]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	6.25	ug.mL-1	PMID[35436747]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Inhibition	=	28.0	%	PMID[14980653]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Inhibition	=	34.0	%	PMID[14980653]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	Inhibition	=	4.7	%	PMID[17950604]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	Inhibition	=	21.7	%	PMID[17950604]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	Inhibition	=	50.4	%	PMID[17950604]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	Inhibition	=	73.1	%	PMID[17950604]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	IC50	=	210300.0	nM	PMID[17950604]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	161400.0	nM	DOI[10.1007/s00044-011-9788-9]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	161400.0	nM	DOI[10.1007/s00044-011-9788-9]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	10000.0	nM	DOI[10.6019/CHEMBL4296183]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	10000.0	nM	DOI[10.6019/CHEMBL4296183]
NPT21774	Protein complex	HSP60/HSP10	Homo sapiens	IC50	=	2100.0	nM	PMID[30852084]
NPT21742	Cell line	L02	Homo sapiens	IC50	=	11900.0	nM	PMID[30508483]
NPT21742	Cell line	L02	Homo sapiens	GI50	=	4540.0	nM	PMID[32464425]
NPT21742	Cell line	L02	Homo sapiens	IC50	=	4540.0	nM	PMID[32682198]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	MIC	=	25.0	ug.mL-1	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	MIC	=	12.5	ug.mL-1	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	FIC	=	1.0	ug ml-1	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	MIC	=	15.6	ug.mL-1	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	FIC	=	0.5	ug ml-1	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	FC	=	16.0	n.a.	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	Activity	n.a.	n.a.	n.a.	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	MIC	>	1000.0	ug.mL-1	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	FC	=	5.0	n.a.	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	FC	=	3.0	n.a.	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	MIC	=	31.25	ug.mL-1	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	MIC	>	200.0	ug.mL-1	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	FICI	=	2.0	n.a.	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	FIC	=	0.125	ug ml-1	PMID[35436747]
NPT20950	Cell line	Erythrocyte	n.a.	Activity	n.a.	n.a.	n.a.	PMID[35436747]
NPT21742	Cell line	L02	Homo sapiens	IC50	=	9600.0	nM	PMID[33984806]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	Activity	=	88.0	%	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	FICI	=	0.625	n.a.	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	Inhibition	=	72.0	%	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	Inhibition	=	95.0	%	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	Activity	=	93.0	%	PMID[35436747]
NPT29084	Organism	Nakaseomyces glabratus	Nakaseomyces glabratus	FC	=	1.6	n.a.	PMID[35436747]
NPT5219	Organism	Rauscher murine leukemia virus	Rauscher murine leukemia virus	MTD	=	1250.0	mg kg-1	PMID[6205152]
NPT5219	Organism	Rauscher murine leukemia virus	Rauscher murine leukemia virus	ED50	<	2.0	mg ml-1	PMID[6205152]
NPT1115	Organism	Avian myeloblastosis virus	Avian myeloblastosis virus	ED50	<	2.0	mg ml-1	PMID[6205152]
NPT2	Others	Unspecified	n.a.	Activity	=	4.7	%	PMID[19674905]
NPT2	Others	Unspecified	n.a.	Activity	=	21.7	%	PMID[19674905]
NPT2	Others	Unspecified	n.a.	Activity	=	50.4	%	PMID[19674905]
NPT2	Others	Unspecified	n.a.	Activity	=	73.1	%	PMID[19674905]
NPT2	Others	Unspecified	n.a.	IC50	=	210300.0	nM	PMID[19674905]
NPT2	Others	Unspecified	n.a.	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	16353.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	23778.1	nM	PubChem BioAssay data set
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	161400.0	nM	DOI[10.1007/s00044-011-9788-9]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	10.0	n.a.	PMID[23353747]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	0.57	n.a.	PMID[23535320]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	0.27	n.a.	PMID[23535320]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	0.7	n.a.	PMID[23535320]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	1.14	n.a.	PMID[23535320]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7079.5	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.	Potency	n.a.	19952.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	23109.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	446.7	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.	2818.4	nM	PubChem BioAssay data set
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	>	10000.0	nM	DOI[10.6019/CHEMBL4296183]
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	IC50	=	590.0	nM	PMID[30852084]
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	IC50	=	1300.0	nM	PMID[30852084]
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	Inhibition	=	77.0	%	PMID[30852084]
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	Inhibition	=	99.0	%	PMID[30852084]
NPT23298	Cell line	A549/TR	Homo sapiens	IC50	=	1900.0	nM	PMID[30508483]
NPT23298	Cell line	A549/TR	Homo sapiens	IC50	=	11000.0	nM	PMID[33984806]
NPT29324	Cell line	NCI-H596	Homo sapiens	IC50	=	27000.0	nM	PMID[33984806]

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	=	76.0	%	DOI[10.1016/S0960-894X(97)00354-5]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
n.a.	n.a.	LogD	=	2.8	n.a.	PMID[35033884]
Homo sapiens	n.a.	CL	=	114.0	L/hr/m2	PMID[33158575]
Homo sapiens	n.a.	F	=	15.5	%	PMID[33158575]
Homo sapiens	n.a.	T1/2	=	2.45	hr	PMID[33158575]
Homo sapiens	n.a.	Vdss	=	490.0	L/m2	PMID[33158575]

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 NPC212415 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	18953
0.1-0.2	30382
0.2-0.3	509
0.3-0.4	10
0.4-0.5	1
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
0.5714	Remote Similarity	NPC196075
0.5714	Remote Similarity	NPC477411

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC212415 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3912
0.1-0.2	5127
0.2-0.3	110
0.3-0.4	0
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	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD1609	Phase 2

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