Structure

Physi-Chem Properties

Molecular Weight:  188.05
Volume:  192.251
LogP:  2.342
LogD:  2.107
LogS:  -3.142
# Rotatable Bonds:  0
TPSA:  54.37
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.674
Synthetic Accessibility Score:  2.267
Fsp3:  0.091
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  2

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.604
MDCK Permeability:  1.806890213629231e-05
Pgp-inhibitor:  0.017
Pgp-substrate:  0.0
Human Intestinal Absorption (HIA):  0.005
20% Bioavailability (F20%):  0.003
30% Bioavailability (F30%):  0.575

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.151
Plasma Protein Binding (PPB):  94.8353500366211%
Volume Distribution (VD):  0.438
Pgp-substrate:  2.2197370529174805%

ADMET: Metabolism

CYP1A2-inhibitor:  0.975
CYP1A2-substrate:  0.541
CYP2C19-inhibitor:  0.583
CYP2C19-substrate:  0.079
CYP2C9-inhibitor:  0.666
CYP2C9-substrate:  0.669
CYP2D6-inhibitor:  0.885
CYP2D6-substrate:  0.235
CYP3A4-inhibitor:  0.716
CYP3A4-substrate:  0.16

ADMET: Excretion

Clearance (CL):  4.94
Half-life (T1/2):  0.594

ADMET: Toxicity

hERG Blockers:  0.016
Human Hepatotoxicity (H-HT):  0.186
Drug-inuced Liver Injury (DILI):  0.465
AMES Toxicity:  0.908
Rat Oral Acute Toxicity:  0.951
Maximum Recommended Daily Dose:  0.899
Skin Sensitization:  0.89
Carcinogencity:  0.761
Eye Corrosion:  0.373
Eye Irritation:  0.991
Respiratory Toxicity:  0.471

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC285829

Natural Product ID:  NPC285829
Common Name*:   Plumbagin
IUPAC Name:   5-hydroxy-2-methylnaphthalene-1,4-dione
Synonyms:   plumbagin
Standard InCHIKey:  VCMMXZQDRFWYSE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
SMILES:  CC1=CC(=O)c2c(cccc2O)C1=O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL295316
PubChem CID:   10205
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0000023] Naphthalenes
        • [CHEMONTID:0000153] Naphthoquinones

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. stem n.a. DOI[10.1007/s004360050318]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. root n.a. DOI[10.1007/s004360050318]
NPO30483 Plumbago rosea Species Plumbaginaceae Eukaryota n.a. root n.a. DOI[10.2225/vol5-issue3-fulltext-4]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. root n.a. DOI[10.2225/vol5-issue3-fulltext-4]
NPO22192 Cribraria cancellata Species Cribrariaceae Eukaryota n.a. n.a. n.a. PMID[14695806]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. leaf n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. root n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. leaf n.a. PMID[14727919]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. root n.a. PMID[14727919]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. xylem n.a. PMID[14727919]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. root n.a. PMID[14727919]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. bark n.a. PMID[14727919]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. leaf n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. bark n.a. PMID[14727919]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. xylem n.a. PMID[14727919]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. bark n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. xylem n.a. PMID[14727919]
NPO27122 Plumbago scandens Species Plumbaginaceae Eukaryota n.a. root n.a. PMID[14762525]
NPO16657 Diospyros maritima Species Ebenaceae Eukaryota bark Indonesia n.a. PMID[15270571]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. root n.a. PMID[16078700]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. pericarp n.a. PMID[18496782]
NPO29119 Nepenthes thorelii Species Nepenthaceae Eukaryota roots n.a. n.a. PMID[19299148]
NPO20721 Halichondria panicea Species Halichondriidae Eukaryota n.a. n.a. n.a. PMID[20695474]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. n.a. n.a. PMID[22019229]
NPO16657 Diospyros maritima Species Ebenaceae Eukaryota n.a. n.a. n.a. PMID[22313254]
NPO33133 barleria alluaudii Species Acanthaceae Eukaryota n.a. n.a. n.a. PMID[22313254]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. PMID[23848163]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. PMID[25466114]
NPO22069 Persea major Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[2614421]
NPO20721 Halichondria panicea Species Halichondriidae Eukaryota n.a. n.a. n.a. PMID[27035556]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Flowers n.a. n.a. PMID[28737396]
NPO40718 Indian beech tree Strain n.a. n.a. n.a. n.a. n.a. PMID[30108931]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. stem n.a. PMID[9371362]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. root n.a. PMID[9371362]
NPO29119 Nepenthes thorelii Species Nepenthaceae Eukaryota n.a. root n.a. PMID[9581522]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. leaf n.a. Database[Article]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Essential Oil n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Pericarp n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Stem Bark n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Testa n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. Database[FooDB]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Embryo n.a. n.a. Database[FooDB]
NPO2551 Plumbagella micrantha Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3770 Drosera rotundifolia Species Droseraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22736.1 Drosera peltata var. lunata Varieties Droseraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14370 Ceratostigma willmottianum Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18595 Ceratostigma plumbaginoides Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31126 Diospyros sp Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18256 Aconitum excelsum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16657 Diospyros maritima Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31128 Sparaxis sp Species Iridaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23045 Lotus helleri Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26780 Dionaea muscipula Species Droseraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16662 Plumbago indica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26780 Dionaea muscipula Species Droseraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3770 Drosera rotundifolia Species Droseraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2551 Plumbagella micrantha Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16662 Plumbago indica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23045 Lotus helleri Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29133 Sparaxis sp. Species Iridaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16657 Diospyros maritima Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18256 Aconitum excelsum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15529 Diospyros sp. Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18595 Ceratostigma plumbaginoides Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14370 Ceratostigma willmottianum Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22736.1 Drosera peltata var. lunata Varieties Droseraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16657 Diospyros maritima Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22999 Cussonia spicata Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22831 Isodon angustifolius Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20721 Halichondria panicea Species Halichondriidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19736 Haplopappus glutinosus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17623 Melampodium linearilobum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21784 Quillaja saponaria Species Quillajaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22069 Persea major Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20094 Loranthus micranthus Species Loranthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17221 Lagerstroemia parviflora Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27167 Saguinus oedipus Species Cebidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23517 Heterotropa aspera n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO26647 Ammannia baccifera Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18256 Aconitum excelsum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2551 Plumbagella micrantha Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18595 Ceratostigma plumbaginoides Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9170 Pulsatilla pratensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22192 Cribraria cancellata Species Cribrariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23432 Viguiera oaxacana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24158 Phyllanthus anisolobus Species Leiothrichidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26614 Planchonella duclitan Species Sapotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6591 Arthrospira maxima Species Microcoleaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO29119 Nepenthes thorelii Species Nepenthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16657 Diospyros maritima Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25804 Vernonia zanzibarensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21383 Cnicothamnus lorentzii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15106 Agrostemma gracilis Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29101 Tanacetum larvatum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17645.1 Orobanche cernua var. cumana Varieties Orobanchaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18921 Athrixia phylicoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9038 Aconitum burnatii Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15774 Geranium pusillum Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18387 Sedum formosanum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13717 Aria elegans Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27122 Plumbago scandens Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14370 Ceratostigma willmottianum Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27035 Artemisia eriopoda Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5057 Ephestia kuehniella Species Pyralidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3770 Drosera rotundifolia Species Droseraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18528 Hyparrhenia hirta Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26780 Dionaea muscipula Species Droseraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13113 Ardisia kivuensis Species Primulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19238 Choristoneura occidentalis Species Tortricidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22196 Kickxia ramosissima Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23045 Lotus helleri Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16662 Plumbago indica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23865 Scorzonera veratrifolia Species Asteraceae 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 NP ID 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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT143 Individual Protein DNA topoisomerase I Homo sapiens MIC = 50000.0 nM PMID[461002]
NPT91 Cell Line KB Homo sapiens ED50 = 0.3 ug ml-1 PMID[461008]
NPT1034 Cell Line Lu1 Homo sapiens ED50 = 0.3 ug ml-1 PMID[461008]
NPT858 Cell Line LNCaP Homo sapiens ED50 = 0.4 ug ml-1 PMID[461008]
NPT737 Cell Line HUVEC Homo sapiens ED50 = 0.4 ug ml-1 PMID[461008]
NPT4147 Individual Protein Mitogen-activated protein kinase kinase kinase 14 Homo sapiens IC50 > 100000.0 nM PMID[461012]
NPT4147 Individual Protein Mitogen-activated protein kinase kinase kinase 14 Homo sapiens Inhibition = 60.0 % PMID[461012]
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 22387.2 nM PMID[461014]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 12589.3 nM PMID[461014]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 39810.7 nM PMID[461013]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 8912.5 nM PMID[461014]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 6309.6 nM PMID[461013]
NPT1226 Individual Protein Caspase-7 Homo sapiens Potency = 19952.6 nM PMID[461014]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 39810.7 nM PMID[461013]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 2238.7 nM PMID[461013]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 891.3 nM PMID[461014]
NPT1424 Individual Protein Serine/threonine-protein kinase RAF Homo sapiens Potency = 25118.9 nM PMID[461014]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 562.3 nM PMID[461014]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 2511.9 nM PMID[461013]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 7079.5 nM PMID[461014]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 12589.3 nM PMID[461013]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 5623.4 nM PMID[461014]
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 35481.3 nM PMID[461013]
NPT583 Individual Protein Inositol monophosphatase 1 Rattus norvegicus Potency = 1995.3 nM PMID[461014]
NPT583 Individual Protein Inositol monophosphatase 1 Rattus norvegicus Potency = 25118.9 nM PMID[461013]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 631.0 nM PMID[461014]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 3162.3 nM PMID[461013]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 19952.6 nM PMID[461013]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 10000.0 nM PMID[461014]
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 111.9 nM PMID[461014]
NPT491 Individual Protein Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens Potency = 12589.3 nM PMID[461014]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 5623.4 nM PMID[461014]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 2511.9 nM PMID[461014]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 25118.9 nM PMID[461014]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 14125.4 nM PMID[461013]
NPT277 Individual Protein Caspase-1 Homo sapiens Potency = 31622.8 nM PMID[461013]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 10000.0 nM PMID[461013]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 3981.1 nM PMID[461014]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 6309.6 nM PMID[461013]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 794.3 nM PMID[461014]
NPT277 Individual Protein Caspase-1 Homo sapiens Potency = 12589.3 nM PMID[461014]
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 31622.8 nM PMID[461014]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 31622.8 nM PMID[461013]
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency n.a. 39810.7 nM PMID[461014]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 891.3 nM PMID[461014]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 7943.3 nM PMID[461013]
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency n.a. 10000.0 nM PMID[461014]
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 17782.8 nM PMID[461014]
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 50118.7 nM PMID[461013]
NPT927 Cell Line PBMC Homo sapiens EC50 = 800.0 nM PMID[461015]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 1721.87 nM PMID[461016]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 1940.89 nM PMID[461016]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 1595.88 nM PMID[461016]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 1811.34 nM PMID[461016]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 1610.65 nM PMID[461016]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 152.41 nM PMID[461016]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 464.52 nM PMID[461016]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 1648.16 nM PMID[461016]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 1914.26 nM PMID[461016]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 1621.81 nM PMID[461016]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 966.05 nM PMID[461016]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 390.84 nM PMID[461016]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 5861.38 nM PMID[461016]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 235.5 nM PMID[461016]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 1030.39 nM PMID[461016]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 5520.77 nM PMID[461016]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 1757.92 nM PMID[461016]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 1690.44 nM PMID[461016]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 6165.95 nM PMID[461016]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 1940.89 nM PMID[461016]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 12022.64 nM PMID[461016]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 1918.67 nM PMID[461016]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 1690.44 nM PMID[461016]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 1710.02 nM PMID[461016]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 1909.85 nM PMID[461016]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 1566.75 nM PMID[461016]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 6165.95 nM PMID[461016]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 1862.09 nM PMID[461016]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 16292.96 nM PMID[461016]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 891.25 nM PMID[461016]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 1757.92 nM PMID[461016]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 1811.34 nM PMID[461016]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 1702.16 nM PMID[461016]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 1853.53 nM PMID[461016]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 2065.38 nM PMID[461016]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 11481.54 nM PMID[461016]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 5508.08 nM PMID[461016]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 1659.59 nM PMID[461016]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 1702.16 nM PMID[461016]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 1595.88 nM PMID[461016]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 2167.7 nM PMID[461016]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 2208.0 nM PMID[461016]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 1790.61 nM PMID[461016]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 14092.89 nM PMID[461016]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 433.51 nM PMID[461016]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 3639.15 nM PMID[461016]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 1936.42 nM PMID[461016]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 1832.31 nM PMID[461016]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 1733.8 nM PMID[461016]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 1782.38 nM PMID[461016]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 11481.54 nM PMID[461016]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 1648.16 nM PMID[461016]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 2910.72 nM PMID[461016]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 1811.34 nM PMID[461016]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 208.45 nM PMID[461016]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 1887.99 nM PMID[461016]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 6546.36 nM PMID[461016]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 1819.7 nM PMID[461016]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 1862.09 nM PMID[461016]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 1644.37 nM PMID[461016]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 5500.0 nM PMID[461017]
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 3500.0 nM PMID[461017]
NPT784 Cell Line MDA-MB-468 Homo sapiens IC50 = 2500.0 nM PMID[461017]
NPT369 Cell Line ACHN Homo sapiens EC50 = 3700.0 nM PMID[461018]
NPT369 Cell Line ACHN Homo sapiens EC50 = 7300.0 nM PMID[461018]
NPT369 Cell Line ACHN Homo sapiens Ratio EC50 = 2.0 n.a. PMID[461018]
NPT134 Cell Line SK-BR-3 Homo sapiens IC50 = 3200.0 nM PMID[461019]
NPT134 Cell Line SK-BR-3 Homo sapiens IC50 = 1800.0 nM PMID[461019]
NPT845 Cell Line BT-474 Homo sapiens IC50 = 1800.0 nM PMID[461019]
NPT845 Cell Line BT-474 Homo sapiens IC50 = 800.0 nM PMID[461019]
NPT845 Cell Line BT-474 Homo sapiens Inhibition = 40.0 % PMID[461019]
NPT134 Cell Line SK-BR-3 Homo sapiens Inhibition = 50.0 % PMID[461019]
NPT134 Cell Line SK-BR-3 Homo sapiens Activity = 20.0 % PMID[461019]
NPT134 Cell Line SK-BR-3 Homo sapiens Activity = 43.0 % PMID[461019]
NPT134 Cell Line SK-BR-3 Homo sapiens Activity = 73.0 % PMID[461019]
NPT845 Cell Line BT-474 Homo sapiens FC = 5.0 n.a. PMID[461019]
NPT134 Cell Line SK-BR-3 Homo sapiens FC = 4.0 n.a. PMID[461019]
NPT82 Cell Line MDA-MB-231 Homo sapiens Activity = 70.0 % PMID[461019]
NPT845 Cell Line BT-474 Homo sapiens Ratio IC50 = 2.0 n.a. PMID[461019]
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Inhibition = 31.75 % PMID[461021]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 2660.9 nM PMID[461013]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 1158.2 nM PMID[461014]
NPT38 Individual Protein Signal transducer and activator of transcription 3 Homo sapiens Inhibition = 58.1 % PMID[461028]
NPT139 Cell Line HT-29 Homo sapiens IC50 = 4190.0 nM PMID[461028]
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 21240.0 nM PMID[461028]
NPT90 Cell Line DU-145 Homo sapiens IC50 = 5230.0 nM PMID[461028]
NPT286 Individual Protein Receptor protein-tyrosine kinase erbB-2 Homo sapiens IC50 = 30800.0 nM PMID[461029]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 5100.0 nM PMID[461029]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 2840.0 nM PMID[461029]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 3350.0 nM PMID[461029]
NPT83 Cell Line MCF7 Homo sapiens Activity > 90.0 % PMID[461029]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 28183.8 nM PMID[461014]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 12200.0 nM PMID[461030]
NPT165 Cell Line HeLa Homo sapiens IC50 = 59000.0 nM PMID[461030]
NPT2488 Cell Line MDA-MB-453 Homo sapiens IC50 = 34560.0 nM PMID[461030]
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 51120.0 nM PMID[461030]
NPT306 Cell Line PC-3 Homo sapiens IC50 = 17190.0 nM PMID[461030]
NPT139 Cell Line HT-29 Homo sapiens IC50 = 26200.0 nM PMID[461030]
NPT660 Cell Line SW480 Homo sapiens IC50 = 12000.0 nM PMID[461032]
NPT660 Cell Line SW480 Homo sapiens IC50 = 7300.0 nM PMID[461032]
NPT323 Cell Line SW-620 Homo sapiens IC50 = 7700.0 nM PMID[461032]
NPT323 Cell Line SW-620 Homo sapiens IC50 = 7400.0 nM PMID[461032]
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 20000.0 nM PMID[461032]
NPT323 Cell Line SW-620 Homo sapiens FC = 1.68 n.a. PMID[461032]
NPT1079 Individual Protein Histone acetyltransferase p300 Homo sapiens Kd = 2000.0 nM PMID[461033]
NPT1079 Individual Protein Histone acetyltransferase p300 Homo sapiens IC50 = 2000.0 nM PMID[461033]
NPT165 Cell Line HeLa Homo sapiens IC50 = 25500.0 nM PMID[461034]
NPT2393 Cell Line SAS Homo sapiens IC50 = 3000.0 nM PMID[461034]
NPT81 Cell Line A549 Homo sapiens IC50 = 3000.0 nM PMID[461036]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 3000.0 nM PMID[461036]
NPT170 Cell Line SK-MEL-28 Homo sapiens IC50 = 5000.0 nM PMID[461036]
NPT1079 Individual Protein Histone acetyltransferase p300 Homo sapiens IC50 = 20000.0 nM PMID[461037]
NPT1079 Individual Protein Histone acetyltransferase p300 Homo sapiens IC50 = 2000.0 nM PMID[461037]
NPT1080 Individual Protein Histone acetyltransferase PCAF Homo sapiens IC50 = 50000.0 nM PMID[461037]
NPT81 Cell Line A549 Homo sapiens MNCC <= 2.0 uM PMID[461039]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI = 32.8 % PMID[461040]
NPT65 Cell Line HepG2 Homo sapiens GI = 41.0 % PMID[461040]
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 14230.0 nM PMID[461040]
NPT81 Cell Line A549 Homo sapiens IC50 = 12400.0 nM PMID[461040]
NPT65 Cell Line HepG2 Homo sapiens IC50 = 10660.0 nM PMID[461040]
NPT81 Cell Line A549 Homo sapiens FC = 1.34 n.a. PMID[461042]
NPT1527 Cell Line WRL68 Homo sapiens IC50 = 15360.0 nM PMID[461042]
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 9800.0 nM PMID[461042]
NPT81 Cell Line A549 Homo sapiens IC50 = 8900.0 nM PMID[461042]
NPT65 Cell Line HepG2 Homo sapiens IC50 = 9170.0 nM PMID[461042]
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 6500.0 nM PMID[461042]
NPT81 Cell Line A549 Homo sapiens GI = 60.7 % PMID[461042]
NPT65 Cell Line HepG2 Homo sapiens GI = 58.9 % PMID[461042]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI = 73.8 % PMID[461042]
NPT1374 Cell Line WI-38 Homo sapiens IC50 = 26710.0 nM PMID[461043]
NPT116 Cell Line HL-60 Homo sapiens IC50 = 3670.0 nM PMID[461043]
NPT116 Cell Line HL-60 Homo sapiens IC50 = 8250.0 nM PMID[461043]
NPT1603 Individual Protein Cytochrome P450 1A1 Homo sapiens Inhibition = 51.0 % PMID[461044]
NPT1604 Individual Protein Cytochrome P450 1B1 Homo sapiens Inhibition = 40.0 % PMID[461044]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Inhibition = 55.0 % PMID[461044]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Inhibition = 10.0 % PMID[461044]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Inhibition = 15.0 % PMID[461044]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Inhibition = 11.0 % PMID[461044]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Inhibition = 12.0 % PMID[461044]
NPT1603 Individual Protein Cytochrome P450 1A1 Homo sapiens Inhibition = 86.0 % PMID[461044]
NPT1603 Individual Protein Cytochrome P450 1A1 Homo sapiens IC50 = 2770.0 nM PMID[461044]
NPT1603 Individual Protein Cytochrome P450 1A1 Homo sapiens Ki = 2560.0 nM PMID[461044]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 = 2460.0 nM PMID[461044]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Ki = 2360.0 nM PMID[461044]
NPT1604 Individual Protein Cytochrome P450 1B1 Homo sapiens IC50 = 6150.0 nM PMID[461044]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens IC50 > 10000.0 nM PMID[461044]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens IC50 > 10000.0 nM PMID[461044]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens IC50 > 10000.0 nM PMID[461044]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 > 10000.0 nM PMID[461044]
NPT3441 Individual Protein Dual specificity mitogen-activated protein kinase kinase 7 Homo sapiens Kd = 14000.0 nM PMID[461045]
NPT3060 Individual Protein Dual specificity phosphatase Cdc25A Homo sapiens IC50 = 700.0 nM PMID[461045]
NPT1970 Cell Line THP-1 Homo sapiens IC50 = 1100.0 nM PMID[461045]
NPT2103 Cell Line MONO-MAC-6 Homo sapiens IC50 = 2600.0 nM PMID[461045]
NPT116 Cell Line HL-60 Homo sapiens IC50 = 1100.0 nM PMID[461045]
NPT2404 Cell Line SW982 Homo sapiens IC50 = 3600.0 nM PMID[461045]
NPT15 Cell Line Jurkat Homo sapiens IC50 = 950.0 nM PMID[461045]
NPT466 Cell Line U-937 Homo sapiens IC50 = 2400.0 nM PMID[461045]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 4100.0 nM PMID[461045]
NPT4246 Cell Line LS174T Homo sapiens IC50 = 9900.0 nM PMID[461045]
NPT81 Cell Line A549 Homo sapiens IC50 = 7200.0 nM PMID[461045]
NPT927 Cell Line PBMC Homo sapiens IC50 = 2700.0 nM PMID[461045]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 3500.0 nM PMID[461047]
NPT83 Cell Line MCF7 Homo sapiens Activity = 20.0 % PMID[461047]
NPT784 Cell Line MDA-MB-468 Homo sapiens Activity = 25.0 % PMID[461047]
NPT784 Cell Line MDA-MB-468 Homo sapiens Activity = 35.0 % PMID[461047]
NPT784 Cell Line MDA-MB-468 Homo sapiens Activity = 20.0 % PMID[461047]
NPT845 Cell Line BT-474 Homo sapiens Activity = 15.0 % PMID[461047]
NPT83 Cell Line MCF7 Homo sapiens Activity = 10.0 % PMID[461047]
NPT83 Cell Line MCF7 Homo sapiens CI = 0.9 n.a. PMID[461047]
NPT845 Cell Line BT-474 Homo sapiens CI = 0.6 n.a. PMID[461047]
NPT784 Cell Line MDA-MB-468 Homo sapiens CI = 0.5 n.a. PMID[461047]
NPT1079 Individual Protein Histone acetyltransferase p300 Homo sapiens IC50 = 20000.0 nM PMID[461048]
NPT1080 Individual Protein Histone acetyltransferase PCAF Homo sapiens IC50 > 50000.0 nM PMID[461048]
NPT467 Individual Protein Transient receptor potential cation channel subfamily A member 1 Mus musculus Activity = 50.0 % PMID[461049]
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens Activity = 93.5 pA/pF PMID[461049]
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens Activity = 65.0 pA/pF PMID[461049]
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 460.0 nM PMID[461049]
NPT991 Individual Protein Trypanothione reductase Trypanosoma cruzi IC50 = 28000.0 nM PMID[461003]
NPT2 Others Unspecified IC50 = 38000.0 nM PMID[461003]
NPT2 Others Unspecified IC50 = 2400.0 nM PMID[461004]
NPT991 Individual Protein Trypanothione reductase Trypanosoma cruzi IC50 = 28000.0 nM PMID[461005]
NPT991 Individual Protein Trypanothione reductase Trypanosoma cruzi x fold = 525.0 uM PMID[461005]
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei ED50 = 1.5 uM PMID[461005]
NPT991 Individual Protein Trypanothione reductase Trypanosoma cruzi Km = 15000.0 nM PMID[461005]
NPT991 Individual Protein Trypanothione reductase Trypanosoma cruzi Vmax = 0.31 uM min-1mg-1 PMID[461005]
NPT2 Others Unspecified k cat/Km = 1.7 10e4 M-1 s-1 PMID[461005]
NPT2 Others Unspecified Km = 40000.0 nM PMID[461005]
NPT2 Others Unspecified Vmax = 22.9 uM min-1mg-1 PMID[461005]
NPT2 Others Unspecified k cat/Km = 48.0 10e4 M-1 s-1 PMID[461005]
NPT2 Others Unspecified Reduction = 26.1 % PMID[461005]
NPT23850 SINGLE PROTEIN Dihydrolipoamide dehydrogenase Sus scrofa Km = 74000.0 nM PMID[461005]
NPT23850 SINGLE PROTEIN Dihydrolipoamide dehydrogenase Sus scrofa Vmax = 25.3 uM min-1mg-1 PMID[461005]
NPT23850 SINGLE PROTEIN Dihydrolipoamide dehydrogenase Sus scrofa k cat/Km = 29.0 10e4 M-1 s-1 PMID[461005]
NPT23850 SINGLE PROTEIN Dihydrolipoamide dehydrogenase Sus scrofa Reduction = 15.4 % PMID[461005]
NPT27 Others Unspecified Toxic dose = 3.0 uM PMID[461005]
NPT27 Others Unspecified Toxic dose = 10.0 uM PMID[461005]
NPT1381 Organism Aedes aegypti Aedes aegypti Activity = 3.0 ug ml-1 PMID[461006]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Ratio >= 4.0 n.a. PMID[461007]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MBC = 50.0 ug ml-1 PMID[461007]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC = 12.5 ug.mL-1 PMID[461007]
NPT1531 Organism Enterococcus faecium Enterococcus faecium MBC = 50.0 ug ml-1 PMID[461007]
NPT1531 Organism Enterococcus faecium Enterococcus faecium MIC = 12.5 ug.mL-1 PMID[461007]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MBC = 100.0 ug ml-1 PMID[461007]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC = 25.0 ug.mL-1 PMID[461007]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MBC = 25.0 ug ml-1 PMID[461007]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 3.13 ug.mL-1 PMID[461007]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis Ratio >= 4.0 n.a. PMID[461007]
NPT1531 Organism Enterococcus faecium Enterococcus faecium Ratio >= 4.0 n.a. PMID[461007]
NPT729 Organism Micrococcus luteus Micrococcus luteus IC50 = 80.0 ug.mL-1 PMID[461008]
NPT729 Organism Micrococcus luteus Micrococcus luteus Activity = 600.0 ug ml-1 PMID[461008]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IC50 = 100.0 ug.mL-1 PMID[461008]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Activity = 600.0 ug ml-1 PMID[461008]
NPT602 Organism Mycobacterium smegmatis Mycobacterium smegmatis IC50 = 300.0 ug.mL-1 PMID[461008]
NPT602 Organism Mycobacterium smegmatis Mycobacterium smegmatis Activity > 1000.0 ug ml-1 PMID[461008]
NPT1513 Organism Mycobacterium avium Mycobacterium avium IC50 = 600.0 ug.mL-1 PMID[461008]
NPT1513 Organism Mycobacterium avium Mycobacterium avium Activity > 1000.0 ug ml-1 PMID[461008]
NPT20 Organism Candida albicans Candida albicans IC50 = 9.0 ug.mL-1 PMID[461008]
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans IC50 = 20.0 ug.mL-1 PMID[461008]
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans Activity = 40.0 ug ml-1 PMID[461008]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IC50 = 10.0 ug.mL-1 PMID[461008]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Activity = 40.0 ug ml-1 PMID[461008]
NPT21 Organism Aspergillus niger Aspergillus niger IC50 = 20.0 ug.mL-1 PMID[461008]
NPT21 Organism Aspergillus niger Aspergillus niger Activity = 400.0 ug ml-1 PMID[461008]
NPT20 Organism Candida albicans Candida albicans Activity > 1000.0 ug ml-1 PMID[461008]
NPT1381 Organism Aedes aegypti Aedes aegypti LC50 = 5.43 ug.mL-1 PMID[461010]
NPT1381 Organism Aedes aegypti Aedes aegypti LC90 = 6.56 ug ml-1 PMID[461010]
NPT1381 Organism Aedes aegypti Aedes aegypti Activity = 100.0 % PMID[461010]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 270.0 nM PMID[461011]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 31622.8 nM PMID[461013]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 31622.8 nM PMID[461014]
NPT2 Others Unspecified Potency = 2511.9 nM PMID[461014]
NPT2 Others Unspecified Potency = 5011.9 nM PMID[461013]
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 28183.8 nM PMID[461014]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PMID[461013]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 15848.9 nM PMID[461014]
NPT2 Others Unspecified Potency = 15848.9 nM PMID[461014]
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 3162.3 nM PMID[461014]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 11220.2 nM PMID[461014]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 10000.0 nM PMID[461013]
NPT2 Others Unspecified Potency = 28183.8 nM PMID[461014]
NPT2 Others Unspecified Potency = 14125.4 nM PMID[461013]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. EC50 = 800.0 nM PMID[461015]
NPT888 Individual Protein 78 kDa glucose-regulated protein Homo sapiens Potency n.a. 7943.3 nM PMID[461013]
NPT888 Individual Protein 78 kDa glucose-regulated protein Homo sapiens Potency n.a. 2511.9 nM PMID[461014]
NPT35 Others n.a. LogP = 0.89 n.a. PMID[461017]
NPT67 Individual Protein Cholinesterase Equus caballus Inhibition = 9.94 % PMID[461021]
NPT2747 Organism Achaea janata Achaea janata ED50 = 23.97 microg/cm2 PMID[461022]
NPT1175 Organism Spodoptera litura Spodoptera litura ED50 = 43.71 microg/cm2 PMID[461022]
NPT1365 Organism Trichoplusia ni Trichoplusia ni Activity = 12.7 mg PMID[461023]
NPT1365 Organism Trichoplusia ni Trichoplusia ni Activity = 3.5 cm2 PMID[461023]
NPT1365 Organism Trichoplusia ni Trichoplusia ni mortality = 7.0 % PMID[461023]
NPT1365 Organism Trichoplusia ni Trichoplusia ni DC50 = 3.3 microg/cm2 PMID[461023]
NPT1365 Organism Trichoplusia ni Trichoplusia ni FDI = 100.0 % PMID[461023]
NPT1499 Organism Erwinia amylovora Erwinia amylovora MIC = 100000.0 nM PMID[461024]
NPT2747 Organism Achaea janata Achaea janata Activity = 35.69 % PMID[461025]
NPT1175 Organism Spodoptera litura Spodoptera litura Activity = 26.0 % PMID[461025]
NPT2747 Organism Achaea janata Achaea janata mortality < 20.0 % PMID[461025]
NPT1175 Organism Spodoptera litura Spodoptera litura mortality < 20.0 % PMID[461025]
NPT2747 Organism Achaea janata Achaea janata LC50 = 252.52 microg/cm2 PMID[461025]
NPT1175 Organism Spodoptera litura Spodoptera litura LC50 = 335.52 microg/cm2 PMID[461025]
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC = 42.3 ug.mL-1 PMID[461026]
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC = 40.3 ug.mL-1 PMID[461026]
NPT32 Organism Mus musculus Mus musculus FC > 3.0 n.a. PMID[461027]
NPT32 Organism Mus musculus Mus musculus Activity = 77.0 % PMID[461027]
NPT32 Organism Mus musculus Mus musculus Activity = 0.3 % PMID[461027]
NPT29 Organism Rattus norvegicus Rattus norvegicus F = 38.0 % PMID[461027]
NPT2 Others Unspecified Potency n.a. 3162.3 nM PMID[461013]
NPT2 Others Unspecified Potency n.a. 6309.6 nM PMID[461014]
NPT2 Others Unspecified Potency n.a. 3981.1 nM PMID[461013]
NPT2 Others Unspecified Potency n.a. 3548.1 nM PMID[461014]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 43400.0 nM PMID[461030]
NPT2 Others Unspecified Inhibition = 50.0 % PMID[461032]
NPT2 Others Unspecified Inhibition = 33.0 % PMID[461032]
NPT2 Others Unspecified Inhibition = 20.0 % PMID[461032]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 12.0 mm PMID[461034]
NPT20 Organism Candida albicans Candida albicans IZ = 12.0 mm PMID[461034]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 125.0 ug.mL-1 PMID[461034]
NPT20 Organism Candida albicans Candida albicans MIC = 125.0 ug.mL-1 PMID[461034]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 4.0 ug.mL-1 PMID[461035]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 32.0 ug.mL-1 PMID[461035]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 128.0 ug.mL-1 PMID[461035]
NPT2 Others Unspecified Potency n.a. 8912.5 nM PMID[461014]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 4000.0 nM PMID[461036]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 1000.0 nM PMID[461036]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 5000.0 nM PMID[461036]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. MIC = 4.0 ug.mL-1 PMID[461038]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. MIC = 2.0 ug.mL-1 PMID[461038]
NPT2 Others Unspecified Inhibition = 58.0 % PMID[461038]
NPT2 Others Unspecified Inhibition = 45.0 % PMID[461038]
NPT2 Others Unspecified Inhibition = 33.0 % PMID[461038]
NPT2 Others Unspecified Inhibition = 26.0 % PMID[461038]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. MIC = 32.0 ug.mL-1 PMID[461038]
NPT2 Others Unspecified Inhibition = 52.0 % PMID[461039]
NPT2 Others Unspecified Inhibition = 74.0 % PMID[461039]
NPT2 Others Unspecified Inhibition = 38.0 % PMID[461039]
NPT2 Others Unspecified Inhibition = 67.0 % PMID[461039]
NPT2 Others Unspecified Ratio IC50 = 0.9 n.a. PMID[461040]
NPT2 Others Unspecified Ratio IC50 = 0.7 n.a. PMID[461040]
NPT35 Others n.a. Drug degradation > 95.0 % PMID[461040]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 1380.0 nM PMID[461041]
NPT23852 CELL-LINE HK-2 Homo sapiens IC50 = 23580.0 nM PMID[461042]
NPT2 Others Unspecified Ratio IC50 = 7.28 n.a. PMID[461043]
NPT911 Individual Protein Dual specificity phosphatase Cdc25B Homo sapiens IC50 = 3100.0 nM PMID[461045]
NPT21773 SINGLE PROTEIN Thiosulfate sulfurtransferase Homo sapiens IC50 = 60.0 nM PMID[461046]
NPT2 Others Unspecified IC50 > 63000.0 nM PMID[461046]
NPT21772 PROTEIN COMPLEX GroEL/GroES Escherichia coli IC50 = 290.0 nM PMID[461046]
NPT21772 PROTEIN COMPLEX GroEL/GroES Escherichia coli IC50 = 3800.0 nM PMID[461046]
NPT21774 PROTEIN COMPLEX HSP60/HSP10 Homo sapiens IC50 = 6300.0 nM PMID[461046]
NPT21775 SINGLE PROTEIN 60 kDa chaperonin Escherichia coli (strain K12) IC50 > 250000.0 nM PMID[461046]
NPT21772 PROTEIN COMPLEX GroEL/GroES Escherichia coli Inhibition = 87.0 % PMID[461046]
NPT21772 PROTEIN COMPLEX GroEL/GroES Escherichia coli Inhibition = 92.0 % PMID[461046]
NPT23853 CELL-LINE MCF7/PTX Homo sapiens Activity = 20.0 % PMID[461047]
NPT23853 CELL-LINE MCF7/PTX Homo sapiens IC50 = 3500.0 nM PMID[461047]
NPT35 Others n.a. LogP = 3.69 n.a. PMID[461049]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[461050]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[461050]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC285829 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC206778
0.9739 High Similarity NPC307174
0.9643 High Similarity NPC108288
0.9573 High Similarity NPC310540
0.9412 High Similarity NPC306765
0.9412 High Similarity NPC3224
0.9412 High Similarity NPC231774
0.9402 High Similarity NPC300274
0.9322 High Similarity NPC375356
0.9256 High Similarity NPC237225
0.9244 High Similarity NPC142956
0.9224 High Similarity NPC232178
0.9211 High Similarity NPC161304
0.918 High Similarity NPC34414
0.918 High Similarity NPC146647
0.9167 High Similarity NPC103540
0.913 High Similarity NPC477453
0.9106 High Similarity NPC117609
0.9098 High Similarity NPC282923
0.9091 High Similarity NPC96915
0.9091 High Similarity NPC1991
0.9091 High Similarity NPC51037
0.9083 High Similarity NPC234890
0.9083 High Similarity NPC74507
0.9043 High Similarity NPC240163
0.9032 High Similarity NPC244699
0.9024 High Similarity NPC99731
0.8983 High Similarity NPC216297
0.8983 High Similarity NPC7151
0.8983 High Similarity NPC473662
0.896 High Similarity NPC110609
0.896 High Similarity NPC242358
0.896 High Similarity NPC246693
0.8952 High Similarity NPC198305
0.8952 High Similarity NPC55949
0.8943 High Similarity NPC165257
0.8943 High Similarity NPC48248
0.8929 High Similarity NPC224584
0.8926 High Similarity NPC68756
0.8926 High Similarity NPC173978
0.8926 High Similarity NPC152525
0.8889 High Similarity NPC125252
0.8889 High Similarity NPC269414
0.8889 High Similarity NPC53896
0.8889 High Similarity NPC171968
0.888 High Similarity NPC205992
0.8871 High Similarity NPC278928
0.8862 High Similarity NPC471530
0.8843 High Similarity NPC182646
0.8839 High Similarity NPC34715
0.8819 High Similarity NPC50924
0.8814 High Similarity NPC41567
0.881 High Similarity NPC309430
0.881 High Similarity NPC58685
0.88 High Similarity NPC136588
0.88 High Similarity NPC475741
0.88 High Similarity NPC199253
0.878 High Similarity NPC160499
0.876 High Similarity NPC282577
0.875 High Similarity NPC281513
0.875 High Similarity NPC283088
0.875 High Similarity NPC22222
0.874 High Similarity NPC115458
0.874 High Similarity NPC225051
0.873 High Similarity NPC205360
0.8689 High Similarity NPC135062
0.8682 High Similarity NPC193358
0.8678 High Similarity NPC120545
0.8661 High Similarity NPC70622
0.8651 High Similarity NPC31799
0.8629 High Similarity NPC136342
0.8629 High Similarity NPC227741
0.8629 High Similarity NPC295202
0.8629 High Similarity NPC49647
0.8621 High Similarity NPC231717
0.8618 High Similarity NPC236189
0.8615 High Similarity NPC238108
0.8607 High Similarity NPC217756
0.8607 High Similarity NPC91478
0.8605 High Similarity NPC80035
0.8605 High Similarity NPC161632
0.8595 High Similarity NPC178395
0.8595 High Similarity NPC159760
0.8595 High Similarity NPC272454
0.8595 High Similarity NPC26433
0.8595 High Similarity NPC35856
0.8595 High Similarity NPC115188
0.8595 High Similarity NPC190971
0.8595 High Similarity NPC301987
0.8595 High Similarity NPC292665
0.8595 High Similarity NPC244994
0.8595 High Similarity NPC222876
0.8595 High Similarity NPC179092
0.8594 High Similarity NPC294226
0.8594 High Similarity NPC52407
0.8594 High Similarity NPC254603
0.8583 High Similarity NPC233165
0.8583 High Similarity NPC184579
0.8583 High Similarity NPC17083
0.856 High Similarity NPC45537
0.855 High Similarity NPC173980
0.855 High Similarity NPC61590
0.8548 High Similarity NPC123506
0.8548 High Similarity NPC131799
0.8538 High Similarity NPC272268
0.8538 High Similarity NPC315275
0.8538 High Similarity NPC155211
0.8538 High Similarity NPC141934
0.8538 High Similarity NPC474813
0.8537 High Similarity NPC275145
0.8537 High Similarity NPC477153
0.8527 High Similarity NPC44437
0.8527 High Similarity NPC288089
0.8525 High Similarity NPC198336
0.8516 High Similarity NPC477406
0.8509 High Similarity NPC141523
0.8504 High Similarity NPC31539
0.8492 Intermediate Similarity NPC179898
0.8492 Intermediate Similarity NPC96024
0.8485 Intermediate Similarity NPC299405
0.8485 Intermediate Similarity NPC306835
0.8485 Intermediate Similarity NPC476477
0.8485 Intermediate Similarity NPC29771
0.8485 Intermediate Similarity NPC216312
0.8485 Intermediate Similarity NPC295339
0.8485 Intermediate Similarity NPC471602
0.8485 Intermediate Similarity NPC256463
0.8485 Intermediate Similarity NPC111422
0.848 Intermediate Similarity NPC15837
0.848 Intermediate Similarity NPC254492
0.8473 Intermediate Similarity NPC305060
0.8473 Intermediate Similarity NPC53414
0.8473 Intermediate Similarity NPC53206
0.8473 Intermediate Similarity NPC245923
0.8468 Intermediate Similarity NPC199273
0.8468 Intermediate Similarity NPC265910
0.8468 Intermediate Similarity NPC91475
0.8462 Intermediate Similarity NPC258502
0.8455 Intermediate Similarity NPC283514
0.8455 Intermediate Similarity NPC244351
0.8455 Intermediate Similarity NPC46634
0.8443 Intermediate Similarity NPC472046
0.8438 Intermediate Similarity NPC72669
0.8438 Intermediate Similarity NPC474517
0.8425 Intermediate Similarity NPC25736
0.8421 Intermediate Similarity NPC32749
0.8421 Intermediate Similarity NPC327916
0.8421 Intermediate Similarity NPC241349
0.8421 Intermediate Similarity NPC42262
0.8421 Intermediate Similarity NPC220496
0.8421 Intermediate Similarity NPC147542
0.8421 Intermediate Similarity NPC37992
0.8417 Intermediate Similarity NPC160199
0.8413 Intermediate Similarity NPC72667
0.8413 Intermediate Similarity NPC470841
0.8409 Intermediate Similarity NPC416
0.8409 Intermediate Similarity NPC13715
0.8409 Intermediate Similarity NPC4214
0.8409 Intermediate Similarity NPC61398
0.8397 Intermediate Similarity NPC254847
0.8397 Intermediate Similarity NPC86524
0.8385 Intermediate Similarity NPC282780
0.8385 Intermediate Similarity NPC166480
0.8358 Intermediate Similarity NPC471444
0.8358 Intermediate Similarity NPC84273
0.8358 Intermediate Similarity NPC257003
0.8346 Intermediate Similarity NPC242994
0.8346 Intermediate Similarity NPC767
0.8346 Intermediate Similarity NPC477408
0.8346 Intermediate Similarity NPC95537
0.8346 Intermediate Similarity NPC26924
0.8346 Intermediate Similarity NPC114620
0.8346 Intermediate Similarity NPC103337
0.8346 Intermediate Similarity NPC138099
0.8346 Intermediate Similarity NPC1268
0.8346 Intermediate Similarity NPC247250
0.8333 Intermediate Similarity NPC471452
0.8333 Intermediate Similarity NPC471905
0.8333 Intermediate Similarity NPC71610
0.8319 Intermediate Similarity NPC118288
0.8319 Intermediate Similarity NPC163154
0.8319 Intermediate Similarity NPC276111
0.8308 Intermediate Similarity NPC314048
0.8306 Intermediate Similarity NPC164947
0.8296 Intermediate Similarity NPC474300
0.8295 Intermediate Similarity NPC85342
0.8295 Intermediate Similarity NPC93015
0.8293 Intermediate Similarity NPC165197
0.8284 Intermediate Similarity NPC315578
0.8284 Intermediate Similarity NPC156872
0.8284 Intermediate Similarity NPC169452
0.8284 Intermediate Similarity NPC181560
0.8281 Intermediate Similarity NPC171460
0.8281 Intermediate Similarity NPC92624
0.8268 Intermediate Similarity NPC84672
0.8268 Intermediate Similarity NPC69424
0.8268 Intermediate Similarity NPC473787
0.8268 Intermediate Similarity NPC176130
0.8268 Intermediate Similarity NPC78364
0.8268 Intermediate Similarity NPC181715

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC285829 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.9643 High Similarity NPD405 Clinical (unspecified phase)
0.9167 High Similarity NPD1470 Approved
0.8992 High Similarity NPD1201 Approved
0.8397 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.812 Intermediate Similarity NPD9266 Approved
0.812 Intermediate Similarity NPD74 Approved
0.8034 Intermediate Similarity NPD9267 Approved
0.8034 Intermediate Similarity NPD9264 Approved
0.8034 Intermediate Similarity NPD9263 Approved
0.8033 Intermediate Similarity NPD9493 Approved
0.7969 Intermediate Similarity NPD1164 Approved
0.792 Intermediate Similarity NPD2932 Approved
0.7868 Intermediate Similarity NPD2346 Discontinued
0.7852 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.782 Intermediate Similarity NPD943 Approved
0.7794 Intermediate Similarity NPD5406 Approved
0.7794 Intermediate Similarity NPD5405 Approved
0.7794 Intermediate Similarity NPD5408 Approved
0.7794 Intermediate Similarity NPD5404 Approved
0.7778 Intermediate Similarity NPD3019 Approved
0.7714 Intermediate Similarity NPD3300 Phase 2
0.7698 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD9261 Approved
0.7639 Intermediate Similarity NPD3226 Approved
0.7634 Intermediate Similarity NPD2798 Approved
0.7609 Intermediate Similarity NPD2344 Approved
0.7581 Intermediate Similarity NPD9281 Approved
0.7565 Intermediate Similarity NPD288 Approved
0.7536 Intermediate Similarity NPD2935 Discontinued
0.7535 Intermediate Similarity NPD7390 Discontinued
0.7478 Intermediate Similarity NPD844 Approved
0.7464 Intermediate Similarity NPD3299 Clinical (unspecified phase)
0.7464 Intermediate Similarity NPD2799 Discontinued
0.7462 Intermediate Similarity NPD9717 Approved
0.7445 Intermediate Similarity NPD1607 Approved
0.7438 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7426 Intermediate Similarity NPD1240 Approved
0.7424 Intermediate Similarity NPD1203 Approved
0.7407 Intermediate Similarity NPD411 Approved
0.7407 Intermediate Similarity NPD2313 Discontinued
0.7394 Intermediate Similarity NPD2309 Approved
0.7373 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7372 Intermediate Similarity NPD447 Suspended
0.7361 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7357 Intermediate Similarity NPD1471 Phase 3
0.7339 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7324 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7302 Intermediate Similarity NPD5951 Approved
0.7295 Intermediate Similarity NPD2342 Discontinued
0.728 Intermediate Similarity NPD7635 Approved
0.7279 Intermediate Similarity NPD3764 Approved
0.7252 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7236 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7232 Intermediate Similarity NPD650 Approved
0.7218 Intermediate Similarity NPD1283 Approved
0.7218 Intermediate Similarity NPD1876 Approved
0.7214 Intermediate Similarity NPD1510 Phase 2
0.7209 Intermediate Similarity NPD9545 Approved
0.719 Intermediate Similarity NPD1237 Approved
0.7177 Intermediate Similarity NPD4750 Phase 3
0.7176 Intermediate Similarity NPD3026 Approved
0.7176 Intermediate Similarity NPD3023 Approved
0.7155 Intermediate Similarity NPD845 Approved
0.7154 Intermediate Similarity NPD1651 Approved
0.7154 Intermediate Similarity NPD3024 Approved
0.7154 Intermediate Similarity NPD3025 Approved
0.7143 Intermediate Similarity NPD1755 Approved
0.7107 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD1929 Approved
0.7107 Intermediate Similarity NPD1930 Approved
0.7101 Intermediate Similarity NPD520 Approved
0.7099 Intermediate Similarity NPD4626 Approved
0.7099 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7087 Intermediate Similarity NPD1241 Discontinued
0.7083 Intermediate Similarity NPD3750 Approved
0.7083 Intermediate Similarity NPD7003 Approved
0.7068 Intermediate Similarity NPD4878 Approved
0.7059 Intermediate Similarity NPD9494 Approved
0.7049 Intermediate Similarity NPD164 Approved
0.7043 Intermediate Similarity NPD9256 Approved
0.7043 Intermediate Similarity NPD9258 Approved
0.7042 Intermediate Similarity NPD1551 Phase 2
0.7025 Intermediate Similarity NPD1932 Approved
0.7007 Intermediate Similarity NPD2532 Approved
0.7007 Intermediate Similarity NPD2533 Approved
0.7007 Intermediate Similarity NPD2534 Approved
0.7 Intermediate Similarity NPD3020 Approved
0.6993 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6992 Remote Similarity NPD1281 Approved
0.6987 Remote Similarity NPD6232 Discontinued
0.6984 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6983 Remote Similarity NPD7609 Phase 3
0.6978 Remote Similarity NPD6663 Approved
0.6974 Remote Similarity NPD7819 Suspended
0.6966 Remote Similarity NPD8166 Discontinued
0.6962 Remote Similarity NPD7473 Discontinued
0.6949 Remote Similarity NPD2934 Approved
0.6949 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6949 Remote Similarity NPD2933 Approved
0.6944 Remote Similarity NPD1549 Phase 2
0.694 Remote Similarity NPD9269 Phase 2
0.694 Remote Similarity NPD3972 Approved
0.6939 Remote Similarity NPD1511 Approved
0.6934 Remote Similarity NPD5736 Approved
0.6923 Remote Similarity NPD7631 Approved
0.6897 Remote Similarity NPD2800 Approved
0.6894 Remote Similarity NPD9268 Approved
0.6892 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6891 Remote Similarity NPD2859 Approved
0.6891 Remote Similarity NPD1809 Phase 2
0.6891 Remote Similarity NPD2860 Approved
0.6884 Remote Similarity NPD6832 Phase 2
0.6879 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6875 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6875 Remote Similarity NPD1550 Clinical (unspecified phase)
0.686 Remote Similarity NPD2066 Phase 3
0.6853 Remote Similarity NPD4308 Phase 3
0.6849 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6846 Remote Similarity NPD1512 Approved
0.6842 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6825 Remote Similarity NPD2329 Discontinued
0.6825 Remote Similarity NPD2182 Approved
0.6821 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6818 Remote Similarity NPD2296 Approved
0.6818 Remote Similarity NPD3091 Approved
0.6815 Remote Similarity NPD1608 Approved
0.6788 Remote Similarity NPD2797 Approved
0.6779 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6774 Remote Similarity NPD3882 Suspended
0.6772 Remote Similarity NPD3021 Approved
0.6772 Remote Similarity NPD3022 Approved
0.6772 Remote Similarity NPD1792 Phase 2
0.6769 Remote Similarity NPD497 Approved
0.6767 Remote Similarity NPD5691 Approved
0.6761 Remote Similarity NPD230 Phase 1
0.6754 Remote Similarity NPD111 Approved
0.6753 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6753 Remote Similarity NPD2801 Approved
0.6748 Remote Similarity NPD846 Approved
0.6748 Remote Similarity NPD5031 Approved
0.6748 Remote Similarity NPD940 Approved
0.6748 Remote Similarity NPD5027 Approved
0.6748 Remote Similarity NPD5029 Approved
0.6739 Remote Similarity NPD1019 Discontinued
0.6736 Remote Similarity NPD3748 Approved
0.6733 Remote Similarity NPD6273 Approved
0.6731 Remote Similarity NPD3749 Approved
0.6723 Remote Similarity NPD1202 Approved
0.6719 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6718 Remote Similarity NPD256 Approved
0.6718 Remote Similarity NPD255 Approved
0.6716 Remote Similarity NPD4059 Approved
0.6711 Remote Similarity NPD2651 Approved
0.6711 Remote Similarity NPD2649 Approved
0.6709 Remote Similarity NPD6959 Discontinued
0.6707 Remote Similarity NPD5034 Approved
0.6707 Remote Similarity NPD36 Approved
0.6707 Remote Similarity NPD4954 Approved
0.6707 Remote Similarity NPD5028 Approved
0.6707 Remote Similarity NPD4955 Approved
0.6707 Remote Similarity NPD5026 Approved
0.6696 Remote Similarity NPD9257 Approved
0.6696 Remote Similarity NPD9259 Approved
0.6692 Remote Similarity NPD2226 Clinical (unspecified phase)
0.6692 Remote Similarity NPD498 Approved
0.6692 Remote Similarity NPD495 Approved
0.6692 Remote Similarity NPD1759 Phase 1
0.6692 Remote Similarity NPD496 Approved
0.669 Remote Similarity NPD6100 Approved
0.669 Remote Similarity NPD6099 Approved
0.669 Remote Similarity NPD2796 Approved
0.6688 Remote Similarity NPD1934 Approved
0.6688 Remote Similarity NPD6844 Discontinued
0.6667 Remote Similarity NPD1242 Phase 1
0.6667 Remote Similarity NPD688 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4879 Approved
0.6667 Remote Similarity NPD3268 Approved
0.6667 Remote Similarity NPD4380 Phase 2
0.6667 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1445 Approved
0.6667 Remote Similarity NPD1444 Approved
0.6647 Remote Similarity NPD8150 Discontinued
0.6646 Remote Similarity NPD5030 Phase 2
0.6644 Remote Similarity NPD6884 Clinical (unspecified phase)
0.6642 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6642 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6642 Remote Similarity NPD182 Clinical (unspecified phase)
0.6622 Remote Similarity NPD1196 Approved
0.6618 Remote Similarity NPD3092 Approved
0.6617 Remote Similarity NPD1758 Phase 1
0.6603 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6601 Remote Similarity NPD7458 Discontinued
0.66 Remote Similarity NPD1543 Discontinued
0.6597 Remote Similarity NPD6651 Approved
0.6596 Remote Similarity NPD7008 Discontinued
0.6596 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6593 Remote Similarity NPD2286 Discontinued
0.6593 Remote Similarity NPD17 Approved
0.6593 Remote Similarity NPD1778 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

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