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Compound Detail

CHEMBL385039

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CN1CCN(c2ccc(Nc3ncc(C(=O)c4ccccc4C(F)(F)F)c(N)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385039
Phase Preclinical
Structure Type MOL
InChI Key DUOCMHSNSNZKRJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
3.80
ALogP
7
HBA
2
HBD
87.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F3N6O
MW 456.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.50

Activity Summary

Ki 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 Ki 6.09 6.09 821.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 Ki = 821.0 nM 6.09 Inhibition of CDK4/Cyclin D1 17064073

Literature References

PubMed DOI Target Context # Activities
17064073 10.1021/jm0606138 Cyclin-dependent kinase 4/cyclin D1 1
17064073 10.1021/jm0606138 Cyclin-dependent kinase 1 1
17064073 10.1021/jm0606138 Cyclin-dependent kinase 2 1
17064073 10.1021/jm0606138 HCT-116 1

Data from ChEMBL 36 via Core Engine