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Compound Detail

CHEMBL525538

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COc1ccc(-c2ccc(C(=O)N(C)CCc3c[nH]c4ccccc34)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL525538
Phase Preclinical
Structure Type MOL
InChI Key OFWUIEZINXHULN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
5.16
ALogP
2
HBA
1
HBD
45.3
PSA (Ų)
0.50
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 C25H24N2O2
MW 384.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 49000.0 nM 4.31 Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retino... 18650093

Literature References

PubMed DOI Target Context # Activities
18650093 10.1016/j.bmc.2008.07.002 Cyclin-dependent kinase 4/cyclin D1 1
18650093 10.1016/j.bmc.2008.07.002 Cyclin-dependent kinase 2 1

Data from ChEMBL 36 via Core Engine