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Compound Detail

CHEMBL516478

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CN1CCN(Cc2ccc(-c3cc(C(N)=O)c(NC(N)=O)s3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516478
Phase Preclinical
Structure Type MOL
InChI Key BEULIRJWHNJIPI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
1.75
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.74
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 C18H23N5O2S
MW 373.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 41.0 nM 7.39 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