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Compound Detail

CHEMBL540756

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CC(C)(O)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncc3)cc1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540756
Phase Preclinical
Structure Type MOL
InChI Key WJRCSUVKRQODKT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
4.36
ALogP
5
HBA
4
HBD
86.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O2
MW 360.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

Ki 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 Ki 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 Ki = 2.512 nM 8.6 Inhibition of Chk1 19385614

Literature References

PubMed DOI Target Context # Activities
19385614 10.1021/jm801444x Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine