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Compound Detail

CHEMBL549527

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COc1cccc(-c2ccc3c(c2)Nc2cc(OCc4csc(C)n4)c(OC)cc2NC3=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL549527
Phase Preclinical
Structure Type MOL
InChI Key KATWHMSBXRCFQA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
6.02
ALogP
7
HBA
2
HBD
81.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23N3O4S
MW 473.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.81

Activity Summary

Ki 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 Ki 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 Ki = 3.981 nM 8.4 Inhibition of Chk1 19385614

Literature References

PubMed DOI Target Context # Activities
19385614 10.1021/jm801444x Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine