Compound Detail
CHEMBL403717
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CCC[C@@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL403717 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | IITMMSBFCWYUDQ-AHFGPNKOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
789.9
MW (Da)
2.18
ALogP
9
HBA
8
HBD
243.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase CHEMBL2693 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| Aminopeptidase N CHEMBL1907 | Ki | 5.03 | 5.03 | 9332.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase | Ki | = | 630.96 | nM | 6.2 | Inhibition of human recombinant IRAP expressed in HEK293 cells | 18386881 |
| Aminopeptidase N | Ki | = | 9332.54 | nM | 5.03 | 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 |
Data from ChEMBL 36 via Core Engine