Compound Detail
CHEMBL73925
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CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL73925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDNAXXIOBHFZDQ-OOTXOBGZSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
632.6
MW (Da)
4.47
ALogP
4
HBA
5
HBD
143.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.09
Kd 2 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL3949 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Endothelin-1 receptor CHEMBL4130 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Unchecked CHEMBL612545 | Kd | 7.9 | 7.15 | 12.6 | 2 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 0.81 | nM | 9.09 | Binding affinity towards endothelin B receptor in porcine cerebellum membranes | 8691426 |
| Endothelin receptor type B | IC50 | = | 1.1 | nM | 8.96 | Binding affinity towards Endothelin B receptor in human girardi heart cell membr... | 8691426 |
| Endothelin-1 receptor | IC50 | = | 3.8 | nM | 8.42 | Binding affinity towards endothelin A receptor in porcine aortic smooth muscle m... | 8691426 |
| Unchecked | Kd | = | 12.59 | nM | 7.9 | Ability to antagonize ET-A mediated vasoconstrictor activity in isolated porcine... | 8691426 |
| Endothelin-1 receptor | IC50 | = | 13.0 | nM | 7.89 | Binding affinity towards Endothelin A receptor in human neuroblastoma-derived ce... | 8691426 |
| Unchecked | Kd | = | 398.11 | nM | 6.4 | 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