Compound Detail
CHEMBL2373292
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2373292 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | FYQSINZSEYBXAC-JHVPVJJZSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
2492.0
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.6
Kd 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL4401 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| Endothelin-1 receptor CHEMBL4130 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Endothelin receptor, ET-A/ET-B CHEMBL2096678 | Kd | 8.4 | 8.4 | 4.0 | 1 |
| Endothelin-1 receptor CHEMBL4130 | Kd | 7.4 | 7.4 | 39.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 0.25 | nM | 9.6 | Tested for the competitive binding versus [125I]- ET-1 determined in bovine cere... | 8258832 |
| Endothelin-1 receptor | IC50 | = | 0.7 | nM | 9.15 | Tested for the competitive binding versus [125I]- ET-1 determined in porcine car... | 8258832 |
| Endothelin receptor, ET-A/ET-B | Kd | = | 3.981 | nM | 8.4 | Antagonism of sarafotoxin S6c-induced vasoconstriction in rabbit pulmonary arter... | 8258832 |
| Endothelin-1 receptor | Kd | = | 39.81 | nM | 7.4 | ETA receptor antagonist activity was measured by inhibition of ET-1 induced vaso... | 8258832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8258832 | 10.1021/jm00077a013 | Endothelin-1 receptor | 3 |
| 8258832 | 10.1021/jm00077a013 | Endothelin receptor type B | 1 |
| 8258832 | 10.1021/jm00077a013 | Mus musculus | 1 |
| 8258832 | 10.1021/jm00077a013 | Endothelin receptor, ET-A/ET-B | 1 |
Data from ChEMBL 36 via Core Engine