Compound Detail
CHEMBL488668
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COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
Basic Information
| ChEMBL ID | CHEMBL488668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COBJXRZGVAGZLH-MHWRWJLKSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
2.52
ALogP
8
HBA
1
HBD
125.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ras guanyl-releasing protein 3 CHEMBL3638 | Ki | 8.17 | 8.17 | 6.7 | 1 |
| Protein kinase C alpha type CHEMBL2567 | Ki | 6.99 | 6.77 | 103.0 | 2 |
| Protein kinase C alpha type CHEMBL299 | Ki | 6.87 | 6.87 | 136.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ras guanyl-releasing protein 3 | Ki | = | 6.7 | nM | 8.17 | Displacement of [3H]PDBu from RasGRP3 expressed in cells | 18707088 |
| Protein kinase C alpha type | Ki | = | 103.0 | nM | 6.99 | Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting | 18698758 |
| Protein kinase C alpha type | Ki | = | 136.0 | nM | 6.87 | Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichi... | 18707088 |
| Protein kinase C alpha type | Ki | = | 281.0 | nM | 6.55 | Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting | 18698758 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18698758 | 10.1021/jm8001907 | Protein kinase C alpha type | 2 |
| 18707088 | 10.1021/jm800380b | Protein kinase C alpha type | 1 |
| 18707088 | 10.1021/jm800380b | Ras guanyl-releasing protein 3 | 1 |
| 18707088 | 10.1021/jm800380b | Unchecked | 1 |
| 29860841 | 10.1021/acs.jmedchem.8b00661 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine