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Compound Detail

CHEMBL472520

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CCCCCC/C=C1/CC(CO)(COC(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472520
Phase Preclinical
Structure Type MOL
InChI Key LVZRLEYPGJSWRL-XKZIYDEJSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

472.7
MW (Da)
6.79
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H44O5
MW 472.67
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 0.99

Activity Summary

Ki 2 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL2567
 Ki 8.6 7.75 2.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type Ki = 2.5 nM 8.6 Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting 18698758
Protein kinase C alpha type Ki = 126.0 nM 6.9 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