Compound Detail
CHEMBL284250
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CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL284250 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XDNAXXIOBHFZDQ-PKWKGPSUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
632.6
MW (Da)
4.47
ALogP
4
HBA
5
HBD
143.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| Endothelin-1 receptor CHEMBL4130 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 0.8 | nM | 9.1 | Functional inhibition of ET-1 induced [Ca2+] increase in human Girardi heart (hG... | - |
| Endothelin receptor type B | IC50 | = | 0.81 | nM | 9.09 | Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor ... | - |
| Endothelin-1 receptor | IC50 | = | 3.8 | nM | 8.42 | Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor ... | - |
| Endothelin-1 receptor | IC50 | = | 16.0 | nM | 7.8 | Functional inhibition of ET-1 induced [Ca2+] increase in human neuroblastoma-der... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00237-N | Endothelin-1 receptor | 2 |
| - | 10.1016/0960-894X(95)00237-N | Endothelin receptor type B | 2 |
Data from ChEMBL 36 via Core Engine