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Compound Detail

CHEMBL471548

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NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@@H]1CN2CCC1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471548
Phase Preclinical
Structure Type MOL
InChI Key MUMLSZXBXFEQAV-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
2.73
ALogP
4
HBA
3
HBD
87.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N4O2S
MW 370.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 130.0 nM 6.89 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
18547806 10.1016/j.bmcl.2008.05.016 HT-29 1

Data from ChEMBL 36 via Core Engine