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Compound Detail

CHEMBL66923

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COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL66923
Phase Preclinical
Structure Type MOL
InChI Key JOOTZGPUMCZHLH-XMSQKQJNSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

535.5
MW (Da)
3.03
ALogP
10
HBA
5
HBD
179.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25NO10
MW 535.51
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 0.44

Activity Summary

IC50 15 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 IC50 8.4 7.44 4.0 3
Protein kinase C delta type
CHEMBL2996
 IC50 8.3 7.4733 5.0 3
Protein kinase C beta type
CHEMBL3045
 IC50 7.4 6.5433 40.0 3
Protein kinase C alpha type
CHEMBL299
 IC50 6.68 6.1867 210.0 3
Protein kinase C epsilon type
CHEMBL3582
 IC50 6.58 5.9333 260.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 4.0 nM 8.4 Inhibition of Protein kinase C eta expressed in Sf-9 cells -
Protein kinase C delta type IC50 = 5.0 nM 8.3 Inhibition of Protein kinase C delta expressed in Sf-9 cells -
Protein kinase C delta type IC50 = 30.0 nM 7.52 Inhibition of Protein kinase C delta expressed in Sf-9 cells -
Protein kinase C eta type IC50 = 30.0 nM 7.52 Inhibition of Protein kinase C eta expressed in Sf-9 cells -
Protein kinase C beta type IC50 = 40.0 nM 7.4 Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells -
Protein kinase C alpha type IC50 = 210.0 nM 6.68 Inhibition of Protein kinase C alpha expressed in Sf-9 cells -
Protein kinase C delta type IC50 = 250.0 nM 6.6 Inhibition of Protein kinase C delta expressed in Sf-9 cells -
Protein kinase C epsilon type IC50 = 260.0 nM 6.58 Inhibition of protein kinase C epsilon expressed in Sf-9 cells -
Protein kinase C epsilon type IC50 = 300.0 nM 6.52 Inhibition of protein kinase C epsilon expressed in Sf-9 cells -
Protein kinase C alpha type IC50 = 320.0 nM 6.5 Inhibition of Protein kinase C alpha expressed in Sf-9 cells -
Protein kinase C beta type IC50 = 330.0 nM 6.48 Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells -
Protein kinase C eta type IC50 = 400.0 nM 6.4 Inhibition of Protein kinase C eta expressed in Sf-9 cells -
Protein kinase C beta type IC50 = 1800.0 nM 5.75 Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells -
Protein kinase C alpha type IC50 = 4200.0 nM 5.38 Inhibition of Protein kinase C alpha expressed in Sf-9 cells -
Protein kinase C epsilon type IC50 = 20000.0 nM 4.7 Inhibition of protein kinase C epsilon expressed in Sf-9 cells -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00361-V Homo sapiens 4
- 10.1016/0960-894X(95)00361-V Protein kinase C alpha type 3
- 10.1016/0960-894X(95)00361-V Protein kinase C beta type 3
- 10.1016/0960-894X(95)00361-V Protein kinase C delta type 3
- 10.1016/0960-894X(95)00361-V Protein kinase C epsilon type 3
- 10.1016/0960-894X(95)00361-V Protein kinase C eta type 3

Data from ChEMBL 36 via Core Engine