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Compound Detail

CHEMBL4444518

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COc1cccc2c1C(=O)c1nc(C#N)c(C#N)nc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444518
Phase Preclinical
Structure Type MOL
InChI Key QOCUTDOWJWMVQH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

262.2
MW (Da)
1.44
ALogP
6
HBA
0
HBD
99.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H6N4O2
MW 262.23
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.23

Activity Summary

IC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.1 6.1 800.0 1
A549/TR
CHEMBL4483226
 IC50 5.62 5.62 2400.0 1
L02
CHEMBL4296457
 IC50 4.65 4.65 22600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 800.0 nM 6.1 Cytotoxicity against human A549 cells expressing NQO1 assessed as reduction in c... 30508483
A549/TR IC50 = 2400.0 nM 5.62 Cytotoxicity against human A549/TR cells expressing NQO1 assessed as reduction i... 30508483
L02 IC50 = 22600.0 nM 4.65 Cytotoxicity against NQO1 deficient human L02 cells assessed as reduction in cel... 30508483

Literature References

PubMed DOI Target Context # Activities
30508483 10.1021/acs.jmedchem.8b01424 NAD(P)H dehydrogenase [quinone] 1 2
30508483 10.1021/acs.jmedchem.8b01424 A549 1
30508483 10.1021/acs.jmedchem.8b01424 A549/TR 1
30508483 10.1021/acs.jmedchem.8b01424 Unchecked 1
30508483 10.1021/acs.jmedchem.8b01424 L02 1

Data from ChEMBL 36 via Core Engine