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Compound Detail

CHEMBL4751663

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COC(=O)CC(=O)Nc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751663
Phase Preclinical
Structure Type MOL
InChI Key VOLGIRDYXKIDBY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.3
MW (Da)
3.13
ALogP
7
HBA
1
HBD
103.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21BrN4O4
MW 449.31
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.01

Activity Summary

IC50 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK2/Cyclin A2
CHEMBL3038469
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 2700.0 nM 5.57 Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174... 33550184

Literature References

PubMed DOI Target Context # Activities
33550184 10.1016/j.ejmech.2021.113232 CDK2/Cyclin A2 1

Data from ChEMBL 36 via Core Engine