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Compound Detail

CHEMBL202838

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COc1cc(NC(=O)CCCc2cccs2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL202838
Phase Preclinical
Structure Type MOL
InChI Key PJGOVQNAXOYKRD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

470.9
MW (Da)
4.68
ALogP
7
HBA
3
HBD
129.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClN6O3S
MW 470.94
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.14

Activity Summary

IC50 1 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.04 7.04 91.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 91.0 nM 7.04 Inhibition of Chk1 16446090

Literature References

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

Data from ChEMBL 36 via Core Engine