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Compound Detail

CHEMBL4435240

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COc1ccc2nc(C)cc(N/N=C/Cc3ccccc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435240
Phase Preclinical
Structure Type MOL
InChI Key QZYNTOVEKFSFFE-RGVLZGJSSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
4.19
ALogP
4
HBA
1
HBD
46.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O
MW 305.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.90

Activity Summary

IC50 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 IC50 7.82 6.915 15.0 2
TOV112D
CHEMBL3707166
 IC50 4.39 4.38 41000.0 2
SK-OV-3
CHEMBL614925
 IC50 4.39 4.335 40670.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 15.0 nM 7.82 Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP a... 31514018
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 980.0 nM 6.01 Inhibition of NQO2 in human SKOV3 cells assessed as reduction in cell viability ... 31514018
SK-OV-3 IC50 = 40670.0 nM 4.39 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... 31514018
TOV112D IC50 = 41000.0 nM 4.39 Cytotoxicity against human TOV112D cells expressing NQO2 assessed as reduction i... 31514018
TOV112D IC50 = 42500.0 nM 4.37 Cytotoxicity against human TOV112D cells transfected with empty vector assessed ... 31514018
SK-OV-3 IC50 = 44670.0 nM 4.35 Cytotoxicity against human SKOV3 cells transfected with non-targeted vector asse... 31514018
SK-OV-3 IC50 = 50000.0 nM 4.3 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... 31514018
SK-OV-3 IC50 = 49670.0 nM 4.3 Cytotoxicity against human SKOV3 cells transfected with shRNA assessed as reduct... 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] 3
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