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Compound Detail

CHEMBL137597

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

Basic Information

ChEMBL ID CHEMBL137597
Phase Preclinical
Structure Type MOL
InChI Key PKVDZHIWRHABMS-YVNNLAQVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
5.55
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H46O5
MW 438.65
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 1.39

Activity Summary

Ki 2 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL299
 Ki 8.16 8.16 6.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type Ki = 6.87 nM 8.16 Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovir... 11728178
Protein kinase C alpha type Ki = 6.87 nM 8.16 Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatid... 16539391

Literature References

PubMed DOI Target Context # Activities
11728178 10.1021/jm0103965 No relevant target 1
11728178 10.1021/jm0103965 Protein kinase C alpha type 1
16539391 10.1021/jm0509391 Protein kinase C alpha type 1

Data from ChEMBL 36 via Core Engine