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Compound Detail

CHEMBL549313

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COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cc(OC)ncc3C)cc1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL549313
Phase Preclinical
Structure Type MOL
InChI Key GCKWSCXVGBMYDQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
4.09
ALogP
6
HBA
2
HBD
89.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O4
MW 403.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.54

Activity Summary

Ki 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 Ki 8.1 8.1 7.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 Ki = 7.943 nM 8.1 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