Compound Detail
CHEMBL472001
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CN(C)c1cccc(C(=O)OCC2(CO)C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)O2)c1
Basic Information
| ChEMBL ID | CHEMBL472001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXBDTXRLNOWZQH-RQZCQDPDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
2.58
ALogP
8
HBA
1
HBD
119.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ras guanyl-releasing protein 3 CHEMBL3638 | Ki | 8.28 | 8.28 | 5.3 | 1 |
| Protein kinase C alpha type CHEMBL2567 | Ki | 7.2 | 7.2 | 63.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ras guanyl-releasing protein 3 | Ki | = | 5.3 | nM | 8.28 | Binding affinity to RasGRP3 | 18698758 |
| Protein kinase C alpha type | Ki | = | 63.0 | nM | 7.2 | 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 | 1 |
| 18698758 | 10.1021/jm8001907 | Ras guanyl-releasing protein 3 | 1 |
Data from ChEMBL 36 via Core Engine