Compound Detail
CHEMBL1258349
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O=C1C[C@H](CO)OC(=O)C[C@H]2CCC[C@]3(C[C@@H](C[C@@H](CCCCc4ccccc4)O3)O1)O2
Basic Information
| ChEMBL ID | CHEMBL1258349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUXPTIWFTBYPCX-ANOZEODCSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.45
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C delta type CHEMBL2996 | Ki | 6.77 | 5.97 | 170.0 | 2 |
| Protein kinase C theta type CHEMBL3920 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Protein kinase C eta type CHEMBL3616 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | Ki | 6.09 | 6.09 | 820.0 | 1 |
| Protein kinase C gamma type CHEMBL2938 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Protein kinase C beta type CHEMBL3045 | Ki | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | Ki | = | 170.0 | nM | 6.77 | Inhibition of [3H]PDBu binding to PKCtheta C1B peptide | 20817520 |
| Protein kinase C delta type | Ki | = | 170.0 | nM | 6.77 | Inhibition of [3H]PDBu binding to PKC delta C1B peptide | 20817520 |
| Protein kinase C eta type | Ki | = | 180.0 | nM | 6.75 | Inhibition of [3H]PDBu binding to PKCeta C1B peptide | 20817520 |
| Protein kinase C epsilon type | Ki | = | 820.0 | nM | 6.09 | Inhibition of [3H]PDBu binding to PKCepsilon C1B peptide | 20817520 |
| Protein kinase C gamma type | Ki | = | 1600.0 | nM | 5.8 | Inhibition of [3H]PDBu binding to PKC gamma C1A peptide | 20817520 |
| Protein kinase C alpha type | Ki | = | 2400.0 | nM | 5.62 | Inhibition of [3H]PDBu binding to PKC alpha C1A peptide | 20817520 |
| Protein kinase C beta type | Ki | = | 3500.0 | nM | 5.46 | Inhibition of [3H]PDBu binding to PKC beta C1A peptide | 20817520 |
| Protein kinase C delta type | Ki | = | 6800.0 | nM | 5.17 | Inhibition of [3H]PDBu binding to PKC delta C1A peptide | 20817520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C delta type | 2 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C theta type | 1 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C eta type | 1 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C epsilon type | 1 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C alpha type | 1 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C beta type | 1 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C gamma type | 1 |
Data from ChEMBL 36 via Core Engine