Compound Detail
CHEMBL148777
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CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL148777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBXYPMVTWBRFAI-SAVGLBRCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
-2.12
ALogP
9
HBA
7
HBD
230.3
PSA (Ų)
0.11
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamyl aminopeptidase CHEMBL3439 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Neprilysin CHEMBL3768 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Angiotensin-converting enzyme CHEMBL2625 | Ki | 5.92 | 5.92 | 1210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamyl aminopeptidase | Ki | = | 3.6 | nM | 8.44 | Binding affinity against recombinant Aminopeptidase A | 10602705 |
| Neprilysin | Ki | = | 17.0 | nM | 7.77 | Binding affinity against NEP from rabbit kidney(neutral endopeptidase) | 10602705 |
| Angiotensin-converting enzyme | Ki | = | 1210.0 | nM | 5.92 | Binding affinity against Angiotensin I converting enzyme from rat testis | 10602705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10602705 | 10.1021/jm9903040 | Glutamyl aminopeptidase | 1 |
| 10602705 | 10.1021/jm9903040 | Aminopeptidase N | 1 |
| 10602705 | 10.1021/jm9903040 | Neprilysin | 1 |
| 10602705 | 10.1021/jm9903040 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine