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Compound Detail

CHEMBL542007

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Nc1cc2c(cc1Cl)NC(=O)Nc1cncc(n1)OCC/C=C/CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL542007
Phase Preclinical
Structure Type MOL
InChI Key DSUIEFJZFWCWOF-OWOJBTEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

361.8
MW (Da)
3.07
ALogP
6
HBA
3
HBD
111.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClN5O3
MW 361.79
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.13

Activity Summary

Ki 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 Ki 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 Ki = 1.585 nM 8.8 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