Compound Detail
CHEMBL320471
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CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccc([N+](=O)[O-])c3)nc2)C(=O)O)CCCC1
Basic Information
| ChEMBL ID | CHEMBL320471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFANEMLYPRPYOX-LBAQZLPGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
3.15
ALogP
7
HBA
4
HBD
151.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 7.01 | 7.01 | 98.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 | IC50 | = | 98.0 | nM | 7.01 | In vitro inhibition of Endothelin-converting enzyme 1. | 12372501 |
| Endothelin-converting enzyme 1 | IC50 | = | 98.17 | nM | 7.01 | Inhibition of Homo sapiens (human) endothelin converting enzyme-1 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372501 | 10.1016/s0960-894x(02)00683-2 | Endothelin-converting enzyme 1 | 1 |
| - | 10.1007/s00044-012-0433-z | Endothelin-converting enzyme 1 | 1 |
Data from ChEMBL 36 via Core Engine