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Compound Detail

CHEMBL137386

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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 CHEMBL137386
Phase Preclinical
Structure Type MOL
InChI Key XKEOGEXDEKIDNA-GIJQJNRQSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
16
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 14 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2996
 Ki 9.05 8.3633 0.9 3
Protein kinase C epsilon type
CHEMBL3582
 Ki 8.99 8.8533 1.0 3
Protein kinase C alpha type
CHEMBL299
 Ki 8.49 8.0843 3.2 7
Unchecked
CHEMBL612545
 Ki 8.49 8.49 3.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type Ki = 0.9 nM 9.05 Binding affinity for isolated C1b domain of protein kinase C-delta 15369389
Protein kinase C delta type Ki = 0.9 nM 9.05 Inhibition of [3H]PDBu binding to C1b domain of protein kinase C delta with phos... 16134942
Protein kinase C epsilon type Ki = 1.03 nM 8.99 Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (u... 25437619
Protein kinase C epsilon type Ki = 1.43 nM 8.85 Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (u... 25437619
Protein kinase C epsilon type Ki = 1.89 nM 8.72 Displacement of [3H]-PDBu from recombinant human PKCepsilon by scintillation cou... 34279947
Unchecked Ki = 3.25 nM 8.49 Binding affinity for protein kinase C-alpha C1a and C1b domains 15369389
Protein kinase C alpha type Ki = 3.25 nM 8.49 Inhibition of [3H]PDBu binding to recombinant protein kinase C alpha was determi... 16134942
Protein kinase C alpha type Ki = 4.51 nM 8.35 Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovir... 11728178
Protein kinase C alpha type Ki = 4.51 nM 8.35 Binding affinity for Protein kinase C alpha C1a or C1b domain 12801241
Protein kinase C alpha type Ki = 4.51 nM 8.35 Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatid... 16539391
Protein kinase C alpha type Ki = 8.3 nM 8.08 Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unk... 25437619
Protein kinase C alpha type Ki = 23.6 nM 7.63 Displacement of [3H]-PDBu from recombinant human PKCalpha by scintillation count... 34279947
Protein kinase C alpha type Ki = 46.0 nM 7.34 Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unk... 25437619
Protein kinase C delta type Ki = 103.0 nM 6.99 Inhibition of [3H]-PDBu binding to C1b domain of protein kinase C delta without ... 16134942

Literature References

PubMed DOI Target Context # Activities
16134942 10.1021/jm050352m Protein kinase C delta type 2
25437619 10.1016/j.ejmech.2014.11.025 Protein kinase C alpha type 2
25437619 10.1016/j.ejmech.2014.11.025 Protein kinase C epsilon type 2
25437619 10.1016/j.ejmech.2014.11.025 Unchecked 2
34279947 10.1021/acs.jmedchem.1c00739 Protein kinase C epsilon type 2
34279947 10.1021/acs.jmedchem.1c00739 Unchecked 2
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
16134942 10.1021/jm050352m Protein kinase C alpha type 1
16539391 10.1021/jm0509391 Protein kinase C alpha type 1
16539391 10.1021/jm0509391 W4 1
25437619 10.1016/j.ejmech.2014.11.025 No relevant target 1
34279947 10.1021/acs.jmedchem.1c00739 Protein kinase C alpha type 1

Data from ChEMBL 36 via Core Engine