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Compound Detail

CHEMBL383670

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COc1cc(CN(C)CCN(C)C)ccc1NC(=O)Nc1cnc(C#N)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383670
Phase Preclinical
Structure Type MOL
InChI Key TWDYAKXHJAHZGF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
1.99
ALogP
7
HBA
2
HBD
106.4
PSA (Ų)
0.72
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 C19H25N7O2
MW 383.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.80

Activity Summary

IC50 1 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.95 6.95 112.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 112.0 nM 6.95 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