Compound Detail
CHEMBL352241
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COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc([N+](=O)[O-])ccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL352241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBACFWNGSKLATN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
5.09
ALogP
8
HBA
1
HBD
134.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Endothelin-1 receptor CHEMBL4566 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 200.0 | nM | 6.7 | Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kid... | 10098676 |
| Endothelin-1 receptor | IC50 | = | 2100.0 | nM | 5.68 | Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta m... | 10098676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10098676 | 10.1016/s0960-894x(99)00040-2 | Endothelin-1 receptor | 1 |
| 10098676 | 10.1016/s0960-894x(99)00040-2 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine