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Compound Detail

CHEMBL4553527

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COc1ccc2nc(C)cc(N/N=C/c3c[nH]cn3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4553527
Phase Preclinical
Structure Type MOL
InChI Key WCZXPOPEPIBDAW-QGMBQPNBSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
2.72
ALogP
5
HBA
2
HBD
75.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N5O
MW 281.32
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.13

Activity Summary

IC50 9 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 IC50 7.15 6.415 71.0 2
TOV112D
CHEMBL3707166
 IC50 5.44 5.435 3650.0 2
SK-OV-3
CHEMBL614925
 IC50 5.38 5.0525 4200.0 4
NAD(P)H dehydrogenase [quinone] 1
CHEMBL3623
 IC50 4.41 4.41 38700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 71.0 nM 7.15 Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP a... 31514018
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 2070.0 nM 5.68 Inhibition of NQO2 in human SKOV3 cells assessed as reduction in cell viability ... 31514018
TOV112D IC50 = 3650.0 nM 5.44 Cytotoxicity against human TOV112D cells transfected with empty vector assessed ... 31514018
TOV112D IC50 = 3720.0 nM 5.43 Cytotoxicity against human TOV112D cells expressing NQO2 assessed as reduction i... 31514018
SK-OV-3 IC50 = 4200.0 nM 5.38 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... 31514018
SK-OV-3 IC50 = 6730.0 nM 5.17 Cytotoxicity against human SKOV3 cells transfected with shRNA assessed as reduct... 31514018
SK-OV-3 IC50 = 6900.0 nM 5.16 Cytotoxicity against human SKOV3 cells transfected with non-targeted vector asse... 31514018
SK-OV-3 IC50 = 32000.0 nM 4.5 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... 31514018
NAD(P)H dehydrogenase [quinone] 1 IC50 = 38700.0 nM 4.41 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