Compound Detail
CHEMBL3351100
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C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL3351100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHYHTSYNOHNUSH-UJCHZGTJSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
2.29
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL2625 | IC50 | 7.96 | 6.2567 | 11.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 11.0 | nM | 7.96 | Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as sy... | 3035180 |
| Angiotensin-converting enzyme | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as sy... | 3035180 |
| Angiotensin-converting enzyme | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as sy... | 3035180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3035180 | 10.1021/jm00389a006 | Angiotensin-converting enzyme | 3 |
Data from ChEMBL 36 via Core Engine