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Compound Detail

CHEMBL525530

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CC(C)(C)c1ccc(-c2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL525530
Phase Preclinical
Structure Type MOL
InChI Key DDZYJWMNPLPNTR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
6.10
ALogP
1
HBA
2
HBD
44.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O
MW 396.53
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 38000.0 nM 4.42 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