Compound Detail
CHEMBL2304006
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O=C(O)C[C@H]1NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC(=O)[C@@H](C2CC2)NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL2304006 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OBNJEEOFTPJHQY-RPEQPCMISA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
699.6
MW (Da)
1.49
ALogP
6
HBA
6
HBD
189.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.31
Kd 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4130 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 7.5 | 6.6 | 31.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 4.9 | nM | 8.31 | Binding affinity towards endothelin A receptor in porcine aortic smooth muscle m... | 8691426 |
| Endothelin-1 receptor | IC50 | = | 8.6 | nM | 8.07 | Binding affinity towards Endothelin A receptor in human neuroblastoma-derived ce... | 8691426 |
| Endothelin receptor type B | IC50 | = | 15.0 | nM | 7.82 | Binding affinity towards endothelin B receptor in porcine cerebellum membranes | 8691426 |
| Endothelin receptor type B | IC50 | = | 29.0 | nM | 7.54 | Binding affinity towards Endothelin B receptor in human girardi heart cell membr... | 8691426 |
| Unchecked | Kd | = | 31.62 | nM | 7.5 | Ability to antagonize ET-A mediated vasoconstrictor activity in isolated porcine... | 8691426 |
| Unchecked | Kd | = | 1995.26 | nM | 5.7 | Ability to antagonize ET-1 mediated constriction in rabbit pulmonary arteries | 8691426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691426 | 10.1021/jm9600914 | Endothelin-1 receptor | 2 |
| 8691426 | 10.1021/jm9600914 | Endothelin receptor type B | 2 |
| 8691426 | 10.1021/jm9600914 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine