Compound Detail
CHEMBL431218
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CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)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 | CHEMBL431218 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DYCJTRVZUAXNDM-POHSHLOQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
861.1
MW (Da)
3.23
ALogP
8
HBA
9
HBD
253.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor CHEMBL2111453 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor | IC50 | = | 12000.0 | nM | 4.92 | Binding affinity against Endothelin receptor from rat heart ventricle | 8410970 |
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 |
Data from ChEMBL 36 via Core Engine