Compound Detail
CHEMBL64081
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CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
Basic Information
| ChEMBL ID | CHEMBL64081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPOHWZYSJMJZSA-VXKWHMMOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.85
ALogP
4
HBA
4
HBD
95.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3369 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 7.11 | 7.11 | 77.0 | 2 |
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 6.86 | 6.86 | 139.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 16.0 | nM | 7.8 | Evaluation of in vitro inhibitory activity against Neutral endopeptidase | 8544178 |
| Endothelin-converting enzyme 1 | IC50 | = | 77.0 | nM | 7.11 | In vitro inhibition of Endothelin-converting enzyme 1. | 12372501 |
| Endothelin-converting enzyme 1 | IC50 | = | 77.0 | nM | 7.11 | In vitro inhibition of human Endothelin converting Enzyme-1 activity | 10987444 |
| Angiotensin-converting enzyme | IC50 | = | 139.0 | nM | 6.86 | Evaluation of in vitro inhibitory activity against Angiotensin I converting enzy... | 8544178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372501 | 10.1016/s0960-894x(02)00683-2 | Endothelin-converting enzyme 1 | 1 |
| 12372501 | 10.1016/s0960-894x(02)00683-2 | Rattus norvegicus | 1 |
| 8544178 | 10.1021/jm00026a009 | Angiotensin-converting enzyme | 1 |
| 8544178 | 10.1021/jm00026a009 | Neprilysin | 1 |
| 10987444 | 10.1016/s0960-894x(00)00403-0 | Endothelin-converting enzyme 1 | 1 |
| 11212114 | 10.1016/s0960-894x(00)00657-0 | Endothelin-converting enzyme 1 | 1 |
Data from ChEMBL 36 via Core Engine