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Compound Detail

CHEMBL1967497

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COc1ccc2nc(C)cc(N/N=C/c3cccc(OC)c3O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1967497
Phase Preclinical
Structure Type MOL
InChI Key AULQYWKIJVZYFH-RGVLZGJSSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.71
ALogP
6
HBA
2
HBD
76.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O3
MW 337.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.13

Activity Summary

IC50 9 meas. best 7.89
EC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 IC50 7.89 7.125 13.0 2
SK-OV-3
CHEMBL614925
 IC50 5.7 5.6275 2000.0 4
TOV112D
CHEMBL3707166
 IC50 5.47 5.445 3400.0 2
Unchecked
CHEMBL612545
 EC50 5.11 5.11 7763.0 1
NAD(P)H dehydrogenase [quinone] 1
CHEMBL3623
 IC50 4.13 4.13 73400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 13.0 nM 7.89 Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP a... 31514018
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 440.0 nM 6.36 Inhibition of NQO2 in human SKOV3 cells assessed as reduction in cell viability ... 31514018
SK-OV-3 IC50 = 2000.0 nM 5.7 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... 31514018
SK-OV-3 IC50 = 2100.0 nM 5.68 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... 31514018
SK-OV-3 IC50 = 2700.0 nM 5.57 Cytotoxicity against human SKOV3 cells transfected with non-targeted vector asse... 31514018
SK-OV-3 IC50 = 2780.0 nM 5.56 Cytotoxicity against human SKOV3 cells transfected with shRNA assessed as reduct... 31514018
TOV112D IC50 = 3400.0 nM 5.47 Cytotoxicity against human TOV112D cells transfected with empty vector assessed ... 31514018
TOV112D IC50 = 3770.0 nM 5.42 Cytotoxicity against human TOV112D cells expressing NQO2 assessed as reduction i... 31514018
Unchecked EC50 = 7763.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
NAD(P)H dehydrogenase [quinone] 1 IC50 = 73400.0 nM 4.13 Inhibition of recombinant human NQO1 expressed in Escherichia coli using DCPIP a... 31514018

Literature References

PubMed DOI Target Context # Activities
31514018 10.1016/j.ejmech.2019.111649 SK-OV-3 4
31514018 10.1016/j.ejmech.2019.111649 Ribosyldihydronicotinamide dehydrogenase [quinone] 2
31514018 10.1016/j.ejmech.2019.111649 TOV112D 2
31514018 10.1016/j.ejmech.2019.111649 NAD(P)H dehydrogenase [quinone] 1 1

Data from ChEMBL 36 via Core Engine