Compound Detail
CHEMBL405599
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=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 | CHEMBL405599 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YOMSYVFQYBPECD-TYTHOBKFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
967.1
MW (Da)
2.39
ALogP
9
HBA
12
HBD
326.9
PSA (Ų)
0.02
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.4 | 8.125 | 4.0 | 2 |
| Endothelin receptor type B CHEMBL4631 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 4.0 | nM | 8.4 | Binding affinity against endothelin A receptor from rabbit renal vascular smooth... | 7636842 |
| Endothelin receptor type B | IC50 | = | 10.0 | nM | 8.0 | Binding affinity against endothelin B receptor rat cerebellar membranes. | 7636842 |
| Endothelin-1 receptor | IC50 | = | 14.0 | nM | 7.85 | Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular ... | 7636842 |
| Endothelin receptor type B | IC50 | = | 590.0 | nM | 6.23 | Binding affinity measured in CHO cells stably transfected with the human endothe... | 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