Compound Detail
CHEMBL61425
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CC(C)C[C@@H]1NC(=O)[C@@H](c2cccs2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)N2CCN(c3ccccc3)CC2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL61425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWHBIISPHYTOGL-PFSAEEMXSA-L |
| Parent Compound | CHEMBL1205177 |
| Active Moiety | CHEMBL1205177 |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
928.0
MW (Da)
0.80
ALogP
11
HBA
9
HBD
288.5
PSA (Ų)
0.10
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.24 | nM | 9.62 | Displacement of [125I]ET-1 from Endothelin A receptor | 15055997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15055997 | 10.1021/jm030528p | Rattus norvegicus | 2 |
| 15055997 | 10.1021/jm030528p | Endothelin-1 receptor | 1 |
| 15055997 | 10.1021/jm030528p | Endothelin receptor | 1 |
Data from ChEMBL 36 via Core Engine