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Compound Detail

CHEMBL460685

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CC1(C)CCCC(C)(C)N1Cc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460685
Phase Preclinical
Structure Type MOL
InChI Key SCAXNJNEJGAKKP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
4.55
ALogP
4
HBA
3
HBD
101.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N4O2S
MW 414.58
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 17.0 nM 7.77 Inhibition of Chk1 18547806

Literature References

PubMed DOI Target Context # Activities
18547806 10.1016/j.bmcl.2008.05.016 Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine