Compound Detail
CHEMBL146847
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COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1O
Basic Information
| ChEMBL ID | CHEMBL146847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYEKPILGAVXHQH-HXUWFJFHSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
621.6
MW (Da)
3.27
ALogP
11
HBA
5
HBD
196.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C beta type CHEMBL3045 | IC50 | 6.47 | 6.065 | 340.0 | 2 |
| Protein kinase C delta type CHEMBL2996 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| cAMP-dependent protein kinase (PKA) CHEMBL2094138 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| Protein kinase C gamma type CHEMBL2938 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C beta type | IC50 | = | 340.0 | nM | 6.47 | Evaluated against recombinant human Protein kinase C beta 2 | 8978850 |
| Protein kinase C delta type | IC50 | = | 360.0 | nM | 6.44 | Evaluated against recombinant human Protein kinase C delta | 8978850 |
| cAMP-dependent protein kinase (PKA) | IC50 | = | 930.0 | nM | 6.03 | Inhibition of Protein Kinase A (PKA) | 8978850 |
| Protein kinase C beta type | IC50 | = | 2200.0 | nM | 5.66 | Evaluated against recombinant human Protein kinase C beta 1 | 8978850 |
| Protein kinase C gamma type | IC50 | = | 4500.0 | nM | 5.35 | Evaluated against recombinant human Protein kinase C gamma | 8978850 |
| Protein kinase C alpha type | IC50 | = | 18000.0 | nM | 4.75 | Evaluated against recombinant human Protein kinase C alpha | 8978850 |
| Protein kinase C epsilon type | IC50 | = | 38000.0 | nM | 4.42 | Evaluated against recombinant human Protein kinase C epsilon | 8978850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8978850 | 10.1021/jm960581w | Protein kinase C beta type | 2 |
| 8978850 | 10.1021/jm960581w | Protein kinase C alpha type | 1 |
| 8978850 | 10.1021/jm960581w | Protein kinase C gamma type | 1 |
| 8978850 | 10.1021/jm960581w | Protein kinase C delta type | 1 |
| 8978850 | 10.1021/jm960581w | Protein kinase C epsilon type | 1 |
| 8978850 | 10.1021/jm960581w | Protein kinase C eta type | 1 |
| 8978850 | 10.1021/jm960581w | Unchecked | 1 |
| 8978850 | 10.1021/jm960581w | cAMP-dependent protein kinase (PKA) | 1 |
Data from ChEMBL 36 via Core Engine