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Compound Detail

CHEMBL461562

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CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461562
Phase Preclinical
Structure Type MOL
InChI Key XFEWFVQQGALADA-BOPFTXTBSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
4.53
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27F3O5
MW 428.45
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.46

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 7.845 13.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type Ki = 13.1 nM 7.88 Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting 18698758
Protein kinase C alpha type Ki = 15.5 nM 7.81 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