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Compound Detail

CHEMBL96766

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

Basic Information

ChEMBL ID CHEMBL96766
Phase Preclinical
Structure Type MOL
InChI Key XKEOGEXDEKIDNA-NVMNQCDNSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
4.28
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.48
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 C22H38O5
MW 382.54
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 1.16

Activity Summary

Ki 13 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2560
 Ki 8.94 7.8825 1.1 4
Protein kinase C delta type
CHEMBL2996
 Ki 8.94 8.94 1.2 2
Protein kinase C alpha type
CHEMBL2567
 Ki 8.54 8.54 2.9 1
Protein kinase C alpha type
CHEMBL299
 Ki 8.54 8.54 2.9 4
Unchecked
CHEMBL612545
 Ki 8.54 8.54 2.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type Ki = 1.16 nM 8.94 Binding affinity for isolated C1b domain of protein kinase C-delta 15369389
Protein kinase C delta type Ki = 1.16 nM 8.94 Inhibition of [3H]PDBu binding to C1b domain of protein kinase C delta 16134942
Protein kinase C delta type Ki = 1.15 nM 8.94 Displacement of [3H]PDBu from mouse wild type C1b domain of PKCdelta expressed i... 17591763
Protein kinase C delta type Ki = 1.21 nM 8.92 Binding affinity to mouse wild-type PKCdelta C1a expressed in Escherichia coli 17591763
Protein kinase C alpha type Ki = 2.9 nM 8.54 Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovir... 11728178
Protein kinase C alpha type Ki = 2.9 nM 8.54 Binding affinity for Protein kinase C alpha C1a or C1b domain 12801241
Unchecked Ki = 2.9 nM 8.54 Binding affinity for protein kinase C-alpha C1a and C1b domains 15369389
Unchecked Ki = 2.9 nM 8.54 Displacement of [20-3H]-phorbol 12,13-dibutyrate (PDBU) from recombinant Protein... 15267238
Protein kinase C alpha type Ki = 2.9 nM 8.54 Inhibition of [3H]PDBu binding to recombinant protein kinase C alpha was determi... 16134942
Protein kinase C alpha type Ki = 2.9 nM 8.54 Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatid... 16539391
Protein kinase C alpha type Ki = 2.9 nM 8.54 Displacement of [3H]PDBu from mouse recombinant PKCalpha expressed in Escherichi... 17591763
Protein kinase C delta type Ki = 44.8 nM 7.35 Displacement of [3H]PDBu from mouse PKCdelta C1b Q27E mutant expressed in Escher... 17591763
Protein kinase C delta type Ki = 476.0 nM 6.32 Binding affinity to mouse PKC delta C1a Q27E mutant expressed in Escherichia col... 17591763

Literature References

PubMed DOI Target Context # Activities
17591763 10.1021/jm0702579 Protein kinase C delta type 7
11728178 10.1021/jm0103965 No relevant target 1
11728178 10.1021/jm0103965 Protein kinase C alpha type 1
12801241 10.1021/jm030082c Protein kinase C alpha type 1
15369389 10.1021/jm049723+ Unchecked 1
15369389 10.1021/jm049723+ Protein kinase C delta type 1
15267238 10.1021/jm0497747 No relevant target 1
15267238 10.1021/jm0497747 Unchecked 1
16134942 10.1021/jm050352m Protein kinase C alpha type 1
16134942 10.1021/jm050352m Protein kinase C delta type 1
16539391 10.1021/jm0509391 Protein kinase C alpha type 1
16539391 10.1021/jm0509391 W4 1
17591763 10.1021/jm0702579 Protein kinase C alpha type 1

Data from ChEMBL 36 via Core Engine