Compound Detail
CHEMBL2303720
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CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3OC4CO[C@@H](c5ccc([N+](=O)[O-])cc5)OC4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL2303720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQBPWMDOPCPFAD-QSEFJCNQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
761.1
MW (Da)
1.97
ALogP
15
HBA
5
HBD
234.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HASMC CHEMBL614150 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.43 | 6.43 | 368.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HASMC | IC50 | = | 3.0 | nM | 8.52 | Concentration inducing 50% inhibition of Human aortic smooth muscle cell (HASMC)... | 15125941 |
| NON-PROTEIN TARGET | IC50 | = | 368.0 | nM | 6.43 | Concentration inducing 50% inhibition of human aortic endothelial cell (HAEC) pr... | 15125941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125941 | 10.1016/j.bmcl.2004.03.049 | HASMC | 1 |
| 15125941 | 10.1016/j.bmcl.2004.03.049 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine