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Compound Detail

CHEMBL3085533

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CCCCCCCC(=O)OC[C@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085533
Phase Preclinical
Structure Type MOL
InChI Key ZWSGCDVERATBCU-NOPGXUSGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.6
MW (Da)
4.81
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H40O5
MW 396.57
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 1.34

Activity Summary

Ki 1 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL299
 Ki 8.23 8.23 5.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type Ki = 5.9 nM 8.23 Binding Affinity against protein kinase C alpha 10715158

Literature References

PubMed DOI Target Context # Activities
10715158 10.1021/jm9904607 Protein kinase C alpha type 1

Data from ChEMBL 36 via Core Engine