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Compound Detail

CHEMBL206997

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COC(=O)CCCCCCC(=O)Nc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206997
Phase Preclinical
Structure Type MOL
InChI Key ZSMHPJXJODIEQV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

488.9
MW (Da)
4.11
ALogP
8
HBA
3
HBD
155.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClN6O5
MW 488.93
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 23.0 nM 7.64 Inhibition of Chk1 16446090

Literature References

PubMed DOI Target Context # Activities
16446090 10.1016/j.bmcl.2006.01.028 HeLa 2
16446090 10.1016/j.bmcl.2006.01.028 NCI-H1299 2
16446090 10.1016/j.bmcl.2006.01.028 Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine