Compound Detail
CHEMBL72348
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CCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
Basic Information
| ChEMBL ID | CHEMBL72348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUDYDAYXYKCRPT-AJQTZOPKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
669.8
MW (Da)
4.71
ALogP
7
HBA
3
HBD
154.5
PSA (Ų)
0.16
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| Endothelin-1 receptor CHEMBL252 | Ki | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | Ki | = | 0.24 | nM | 9.62 | Binding affinity to Endothelin B receptor | 9873521 |
| Endothelin-1 receptor | Ki | = | 2.2 | nM | 8.66 | 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