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Compound Detail

CHEMBL4095168

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COC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3nnn(C4CCCC4)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4095168
Phase Preclinical
Structure Type MOL
InChI Key KRIXACWMNODMEB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
4.53
ALogP
9
HBA
2
HBD
123.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N7O3
MW 465.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 6.07 6.07 857.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 857.0 nM 6.07 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