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Compound Detail

CHEMBL4092039

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

Basic Information

ChEMBL ID CHEMBL4092039
Phase Preclinical
Structure Type MOL
InChI Key LDGOUFROEBYKNR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
5.51
ALogP
6
HBA
2
HBD
92.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N6O2
MW 462.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 10.0 nM 8.0 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 Histone deacetylase 1 2
29518312 10.1021/acs.jmedchem.8b00209 CDK4/Cyclin D3 1

Data from ChEMBL 36 via Core Engine