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Compound Detail

CHEMBL4099786

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CCCCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099786
Phase Preclinical
Structure Type MOL
InChI Key FRDPFWIWVHVESC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
6.29
ALogP
6
HBA
2
HBD
92.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N6O2
MW 490.65
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 29.0 nM 7.54 Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3... 29518312

Literature References

PubMed DOI Target Context # Activities
29518312 10.1021/acs.jmedchem.8b00209 CDK4/Cyclin D3 1

Data from ChEMBL 36 via Core Engine