Compound Detail
CHEMBL2370070
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL2370070 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WXVKATPLQWNUHO-POYKSISPSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
849.0
MW (Da)
1.27
ALogP
9
HBA
10
HBD
291.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.24 | 6.18 | 580.0 | 2 |
| Endothelin receptor CHEMBL2111453 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 5.7 | 5.7 | 2000.0 | 2 |
| Endothelin receptor type B CHEMBL4631 | IC50 | 5.61 | 5.505 | 2450.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 580.0 | nM | 6.24 | Binding affinity against ET A receptor from rabbit renal artery vascular smooth ... | 8410970 |
| Endothelin receptor | IC50 | = | 680.0 | nM | 6.17 | Binding affinity against Endothelin receptor from rat heart ventricle | 8410970 |
| Endothelin-1 receptor | IC50 | = | 750.0 | nM | 6.12 | Displacement of [125I]-ET-1 from Endothelin A receptor of rabbit renal artery va... | - |
| Oryctolagus cuniculus | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal artery va... | 8410970 |
| Oryctolagus cuniculus | IC50 | = | 2000.0 | nM | 5.7 | Compound was tested for its inhibition of ET-1 induced arachidonic acid accumula... | - |
| Endothelin receptor type B | IC50 | = | 2450.0 | nM | 5.61 | Effective concentration against Endothelin B receptor from rat cerebellum | 8410970 |
| Endothelin receptor type B | IC50 | = | 4000.0 | nM | 5.4 | Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410970 | 10.1021/jm00070a001 | Endothelin receptor | 1 |
| 8410970 | 10.1021/jm00070a001 | Endothelin-1 receptor | 1 |
| 8410970 | 10.1021/jm00070a001 | Endothelin receptor type B | 1 |
| 8410970 | 10.1021/jm00070a001 | Oryctolagus cuniculus | 1 |
| - | 10.1016/S0960-894X(01)81215-4 | Endothelin-1 receptor | 1 |
| - | 10.1016/S0960-894X(01)81215-4 | Endothelin receptor type B | 1 |
| - | 10.1016/S0960-894X(01)81215-4 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine