Compound Detail
CHEMBL248592
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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL248592 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SQWZNTJOPGXAGA-RQCPJVKZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
789.0
MW (Da)
1.58
ALogP
9
HBA
8
HBD
248.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase CHEMBL2693 | Ki | 7.09 | 7.09 | 81.3 | 1 |
| Aminopeptidase N CHEMBL1907 | Ki | 5.53 | 5.53 | 2951.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase | Ki | = | 81.28 | nM | 7.09 | Inhibition of human recombinant IRAP expressed in HEK293 cells | 18386881 |
| Aminopeptidase N | Ki | = | 2951.21 | nM | 5.53 | Inhibition of human recombinant APN expressed in HEK293 cells | 18386881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18386881 | 10.1021/jm701490g | Leucyl-cystinyl aminopeptidase | 1 |
| 18386881 | 10.1021/jm701490g | Aminopeptidase N | 1 |
| 18386881 | 10.1021/jm701490g | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine