Compound Detail
CHEMBL3980643
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)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(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL3980643 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YGARCWJUVOXSDS-ZTNLKOGPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
2491.0
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 0.1 | nM | 10.0 | Agonist activity at human recombinant ETB receptor expressed in CHOK1 cells asse... | 27318985 |
| Endothelin-1 receptor | IC50 | = | 0.67 | nM | 9.17 | Agonist activity at ETA receptor in human SKNMC cells assessed as induction of C... | 27318985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27318985 | 10.1016/j.ejmech.2016.06.006 | Endothelin-1 receptor | 1 |
| 27318985 | 10.1016/j.ejmech.2016.06.006 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine