Compound Detail
CHEMBL4524100
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CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4524100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXPHPKVWHQLBBA-CCDLUKFXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
2515.8
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL4631 | Ki | 10.8 | 10.72 | 0.0 | 2 |
| Endothelin-1 receptor CHEMBL4566 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | Ki | = | 0.016 | nM | 10.8 | Compound was evaluated for the binding affinity to Endothelin B receptor in the ... | 1315867 |
| Endothelin receptor type B | Ki | = | 0.023 | nM | 10.64 | Compound was evaluated for the binding affinity to Endothelin B receptor in the ... | 1315867 |
| Endothelin-1 receptor | Ki | = | 4200.0 | nM | 5.38 | Compound was evaluated for the binding affinity to Endothelin A receptor in the ... | 1315867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1315867 | 10.1021/jm00087a001 | Endothelin-1 receptor | 2 |
| 1315867 | 10.1021/jm00087a001 | Endothelin receptor type B | 2 |
Data from ChEMBL 36 via Core Engine