Compound Detail
CHEMBL1205177
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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
Basic Information
| ChEMBL ID | CHEMBL1205177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAHANBGRLRTDGL-HKJVWEGHSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
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 2 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 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | 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 | Ability to displace endothelin ([125I]ET1) from human Endothelin A receptor | 9379441 |
| Endothelin receptor type B | IC50 | = | 130.0 | nM | 6.89 | Ability to displace endothelin ([125I]ET1) from human Endothelin B receptor | 9379441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9379441 | 10.1021/jm970101g | Endothelin-1 receptor | 1 |
| 9379441 | 10.1021/jm970101g | Endothelin receptor type B | 1 |
| 9379441 | 10.1021/jm970101g | Rattus norvegicus | 1 |
| 9379441 | 10.1021/jm970101g | Endothelin receptor, ET-A/ET-B | 1 |
Data from ChEMBL 36 via Core Engine