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Compound Detail

CHEMBL151551

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COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCSCC4)cccc2-3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151551
Phase Preclinical
Structure Type MOL
InChI Key GTAZDNZBVNYMQW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.28
ALogP
6
HBA
2
HBD
87.3
PSA (Ų)
0.50
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 C23H22N4O3S
MW 434.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E IC50 = 54.0 nM 7.27 Compound was evaluated for inhibition of Cyclin-dependent kinase 2-cyclin E 12431050

Literature References

PubMed DOI Target Context # Activities
12431050 10.1021/jm020171+ Cyclin-dependent kinase 4/cyclin D1 1
12431050 10.1021/jm020171+ Cyclin-dependent kinase 2/cyclin E 1

Data from ChEMBL 36 via Core Engine