Compound Detail
CHEMBL435561
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CC(C)C(CP(=O)([O-])C(Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NS(C)(=O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL435561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFIBCNJYQGDILN-OMRYBYCMSA-L |
| Parent Compound | CHEMBL1207743 |
| Active Moiety | CHEMBL1207743 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
876.0
MW (Da)
5.68
ALogP
8
HBA
7
HBD
233.1
PSA (Ų)
0.03
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Endothelin-converting enzyme of guinea pig lung membrane | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00211-9 | Endothelin-converting enzyme 1 | 1 |
Data from ChEMBL 36 via Core Engine