Compound Detail
CHEMBL96822
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NS(C)(=O)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL96822 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XSVMSRFRFMDPSQ-MVMSJIHBSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
960.2
MW (Da)
3.58
ALogP
9
HBA
9
HBD
282.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL4631 | IC50 | 6.58 | 6.235 | 260.0 | 2 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.27 | 5.975 | 540.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 260.0 | nM | 6.58 | Binding affinity against endothelin B receptor rat cerebellar membranes. | 7636842 |
| Endothelin-1 receptor | IC50 | = | 540.0 | nM | 6.27 | Binding affinity against endothelin A receptor from rabbit renal vascular smooth... | 7636842 |
| Endothelin receptor type B | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of ET-1 stimulated arachidonic acid release in CHO cells expressing r... | 7636842 |
| Endothelin-1 receptor | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular ... | 7636842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7636842 | 10.1021/jm00015a003 | Endothelin-1 receptor | 2 |
| 7636842 | 10.1021/jm00015a003 | Endothelin receptor type B | 2 |
| 7636842 | 10.1021/jm00015a003 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine