Compound Detail
CHEMBL2148108
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C[C@H]1[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O[C@@H]1CCCCc1cccc(O)c1
Basic Information
| ChEMBL ID | CHEMBL2148108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWKUTOXEFLDOID-PYCRRGESSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
4.04
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C eta type CHEMBL3616 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Protein kinase C delta type CHEMBL2996 | Ki | 9.34 | 8.5 | 0.5 | 2 |
| Protein kinase C theta type CHEMBL3920 | Ki | 9.27 | 9.27 | 0.5 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Protein kinase C gamma type CHEMBL2938 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Protein kinase C beta type CHEMBL3045 | Ki | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C eta type | Ki | = | 0.45 | nM | 9.35 | Inhibition of [3H]PDBu binding to PKCeta C1B domain | 22625994 |
| Protein kinase C delta type | Ki | = | 0.46 | nM | 9.34 | Inhibition of [3H]PDBu binding to PKCdelta C1B domain | 22625994 |
| Protein kinase C theta type | Ki | = | 0.54 | nM | 9.27 | Inhibition of [3H]PDBu binding to PKCtheta C1B domain | 22625994 |
| Protein kinase C epsilon type | Ki | = | 2.0 | nM | 8.7 | Inhibition of [3H]PDBu binding to PKCepsilon C1B domain | 22625994 |
| Protein kinase C alpha type | Ki | = | 4.7 | nM | 8.33 | Inhibition of [3H]PDBu binding to PKCalpha C1A domain | 22625994 |
| Protein kinase C gamma type | Ki | = | 5.5 | nM | 8.26 | Inhibition of [3H]PDBu binding to PKCgamma C1A domain | 22625994 |
| Protein kinase C beta type | Ki | = | 12.0 | nM | 7.92 | Inhibition of [3H]PDBu binding to PKCbeta C1A domain | 22625994 |
| Protein kinase C delta type | Ki | = | 22.0 | nM | 7.66 | Inhibition of [3H]PDBu binding to PKCdelta-C1A domain peptide (unknown origin) | 23582444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22625994 | 10.1021/jm300566h | Protein kinase C alpha type | 1 |
| 38840407 | 10.1021/acs.jnatprod.4c00395 | Unchecked | 1 |
| 33130291 | 10.1016/j.bmcl.2020.127657 | ADMET | 1 |
| 23582444 | 10.1016/j.bmc.2013.03.013 | Protein kinase C delta type | 1 |
| 22625994 | 10.1021/jm300566h | No relevant target | 1 |
| 22625994 | 10.1021/jm300566h | Protein kinase C theta type | 1 |
| 22625994 | 10.1021/jm300566h | Protein kinase C eta type | 1 |
| 22625994 | 10.1021/jm300566h | Protein kinase C epsilon type | 1 |
| 22625994 | 10.1021/jm300566h | Protein kinase C delta type | 1 |
| 22625994 | 10.1021/jm300566h | Protein kinase C gamma type | 1 |
| 22625994 | 10.1021/jm300566h | Protein kinase C beta type | 1 |
| 22625994 | 10.1021/jm300566h | NON-PROTEIN TARGET | 1 |
| 22625994 | 10.1021/jm300566h | Mus musculus | 1 |
| 22625994 | 10.1021/jm300566h | Raji | 1 |
| 22625994 | 10.1021/jm300566h | St-4 | 1 |
| 22625994 | 10.1021/jm300566h | LOX IMVI | 1 |
| 22625994 | 10.1021/jm300566h | A549 | 1 |
| 22625994 | 10.1021/jm300566h | NCI-H460 | 1 |
| 22625994 | 10.1021/jm300566h | HCC 2998 | 1 |
| 22625994 | 10.1021/jm300566h | SNB-78 | 1 |
Data from ChEMBL 36 via Core Engine