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Compound Detail

CHEMBL518503

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

Basic Information

ChEMBL ID CHEMBL518503
Phase Preclinical
Structure Type MOL
InChI Key BBJGEALTXUKPHL-YVLHZVERSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
4.41
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.53
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 C22H29ClO5
MW 408.92
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.60

Activity Summary

Ki 1 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL2567
 Ki 7.78 7.78 16.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type Ki = 16.8 nM 7.78 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 1

Data from ChEMBL 36 via Core Engine