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Compound Detail

CHEMBL4563883

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N#Cc1nc2c(nc1C#N)-c1cc(O)ccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4563883
Phase Preclinical
Structure Type MOL
InChI Key YBPBKBXVHAMYLI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

248.2
MW (Da)
1.14
ALogP
6
HBA
1
HBD
110.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H4N4O2
MW 248.20
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.03

Activity Summary

IC50 3 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.46 5.46 3500.0 1
A549/TR
CHEMBL4483226
 IC50 5.17 5.17 6700.0 1
L02
CHEMBL4296457
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 3500.0 nM 5.46 Cytotoxicity against human A549 cells expressing NQO1 assessed as reduction in c... 30508483
A549/TR IC50 = 6700.0 nM 5.17 Cytotoxicity against human A549/TR cells expressing NQO1 assessed as reduction i... 30508483
L02 IC50 = 25000.0 nM 4.6 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