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Compound Detail

CHEMBL230048

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

Basic Information

ChEMBL ID CHEMBL230048
Phase Preclinical
Structure Type MOL
InChI Key QVOXHUHSSXCOAL-UWVJOHFNSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
4.28
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
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 1.38

Activity Summary

Ki 7 meas. best 8.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2560
 Ki 8.67 7.9 2.1 2
Protein kinase C epsilon type
CHEMBL3582
 Ki 8.62 8.215 2.4 2
Protein kinase C alpha type
CHEMBL2567
 Ki 8.51 8.51 3.1 1
Protein kinase C alpha type
CHEMBL299
 Ki 8.32 7.78 4.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type Ki = 2.13 nM 8.67 Displacement of [3H]PDBu from mouse wild type C1b domain of PKCdelta expressed i... 17591763
Protein kinase C epsilon type Ki = 2.37 nM 8.62 Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (u... 25437619
Protein kinase C alpha type Ki = 3.07 nM 8.51 Displacement of [3H]PDBu from mouse recombinant PKCalpha expressed in Escherichi... 17591763
Protein kinase C alpha type Ki = 4.74 nM 8.32 Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unk... 25437619
Protein kinase C epsilon type Ki = 15.6 nM 7.81 Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (u... 25437619
Protein kinase C alpha type Ki = 57.0 nM 7.24 Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unk... 25437619
Protein kinase C delta type Ki = 73.72 nM 7.13 Displacement of [3H]PDBu from mouse PKCdelta C1b Q27E mutant expressed in Escher... 17591763

Literature References

PubMed DOI Target Context # Activities
17591763 10.1021/jm0702579 Protein kinase C delta type 3
25437619 10.1016/j.ejmech.2014.11.025 Unchecked 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
17591763 10.1021/jm0702579 Protein kinase C alpha type 1
25437619 10.1016/j.ejmech.2014.11.025 No relevant target 1

Data from ChEMBL 36 via Core Engine