Compound Detail
CHEMBL2297564
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CSCC[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
Basic Information
| ChEMBL ID | CHEMBL2297564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBTCEOFCVYGVOQ-FOIFJWKZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
500.7
MW (Da)
3.95
ALogP
5
HBA
4
HBD
95.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 | IC50 | = | 39.99 | nM | 7.4 | Inhibition of Homo sapiens (human) endothelin converting enzyme-1 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-0433-z | Endothelin-converting enzyme 1 | 1 |
Data from ChEMBL 36 via Core Engine