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Compound Detail

CHEMBL3393654

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CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3393654
Phase Preclinical
Structure Type MOL
InChI Key JFAIQUNDRVEIFN-UIDAQTEXSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

476.7
MW (Da)
6.99
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.09
QED
1
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H48O5
MW 476.70
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 1.54

Activity Summary

Ki 4 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL299
 Ki 8.15 7.865 7.0 2
Protein kinase C epsilon type
CHEMBL3582
 Ki 7.91 7.81 12.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type Ki = 7.05 nM 8.15 Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unk... 25437619
Protein kinase C epsilon type Ki = 12.2 nM 7.91 Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (u... 25437619
Protein kinase C epsilon type Ki = 19.5 nM 7.71 Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (u... 25437619
Protein kinase C alpha type Ki = 26.2 nM 7.58 Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unk... 25437619

Literature References

PubMed DOI Target Context # Activities
25437619 10.1016/j.ejmech.2014.11.025 Protein kinase C epsilon type 2
25437619 10.1016/j.ejmech.2014.11.025 Protein kinase C alpha type 2
25437619 10.1016/j.ejmech.2014.11.025 Unchecked 2
25437619 10.1016/j.ejmech.2014.11.025 No relevant target 1

Data from ChEMBL 36 via Core Engine