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Compound Detail

CHEMBL391989

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COc1cc2c(cc1OCCN(C)C)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391989
Phase Preclinical
Structure Type MOL
InChI Key OVZALYIVDHNWMK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
4.97
ALogP
5
HBA
2
HBD
70.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N3O3
MW 441.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.29

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 2.0 nM 8.7 Inhibition of Chk1 17544271

Literature References

PubMed DOI Target Context # Activities
17544271 10.1016/j.bmcl.2007.05.027 Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine