Compound Detail
CHEMBL431124
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CCCC[C@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL431124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTIMYTIFDDIBIP-DBKYNLIOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
3.82
ALogP
5
HBA
5
HBD
167.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL3949 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Endothelin-1 receptor CHEMBL4130 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 2.3 | nM | 8.64 | Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor ... | - |
| Endothelin receptor type B | IC50 | = | 4.0 | nM | 8.4 | Functional inhibition of ET-1 induced [Ca2+] increase in human Girardi heart (hG... | - |
| Endothelin-1 receptor | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor ... | - |
| Endothelin-1 receptor | IC50 | = | 6100.0 | nM | 5.21 | 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