Compound Detail
CHEMBL70686
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Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccco3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL70686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDVHLMJRZJBHMF-XZWHSSHBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
5.54
ALogP
4
HBA
3
HBD
115.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| Endothelin-1 receptor CHEMBL252 | Ki | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | Ki | = | 0.76 | nM | 9.12 | Binding affinity to Endothelin B receptor | 9873521 |
| Endothelin-1 receptor | Ki | = | 250.0 | nM | 6.6 | Binding affinity to Endothelin A receptor | 9873521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873521 | 10.1016/s0960-894x(98)00387-4 | Endothelin-1 receptor | 1 |
| 9873521 | 10.1016/s0960-894x(98)00387-4 | Endothelin receptor type B | 1 |
| 9873521 | 10.1016/s0960-894x(98)00387-4 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine