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Compound Detail

CHEMBL462377

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CC(CC(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1)CC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462377
Phase Preclinical
Structure Type MOL
InChI Key BXISOVMQIGEZCL-MFOYZWKCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.77
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29F3O5
MW 442.47
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.31

Activity Summary

Ki 2 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL2567
 Ki 7.88 7.635 13.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type Ki = 13.3 nM 7.88 Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting 18698758
Protein kinase C alpha type Ki = 41.0 nM 7.39 Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting 18698758

Literature References

PubMed DOI Target Context # Activities
18698758 10.1021/jm8001907 Protein kinase C alpha type 2

Data from ChEMBL 36 via Core Engine