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Compound Detail

CHEMBL452020

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CCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccc(CO)c3)c(NC(N)=O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452020
Phase Preclinical
Structure Type MOL
InChI Key KDAJOEXXPZUAOV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
4.37
ALogP
6
HBA
4
HBD
116.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O4S
MW 482.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 50.0 nM 7.3 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 Cyclin-dependent kinase 2-associated protein 1 1
18547806 10.1016/j.bmcl.2008.05.016 HT-29 1

Data from ChEMBL 36 via Core Engine