Compound Detail
CHEMBL212711
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NCCCC[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL212711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXNGDSIPMBNTNL-VXNXHJTFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
2.45
ALogP
5
HBA
6
HBD
157.5
PSA (Ų)
0.18
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 4.58 | 4.58 | 26300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | Ki | = | 26300.0 | nM | 4.58 | Inhibition of testis ACE C domain | 16784843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16784843 | 10.1016/j.bmcl.2006.06.004 | Angiotensin-converting enzyme | 3 |
Data from ChEMBL 36 via Core Engine