Compound Detail
CHEMBL499779
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CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@H](C(=O)NCc2ccccc2C(=O)O)[C@H](C)CC)c1
Basic Information
| ChEMBL ID | CHEMBL499779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPOSHEPUWKQRMB-RIGQTMPJSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
4.60
ALogP
6
HBA
6
HBD
170.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase CHEMBL2693 | Ki | 5.75 | 5.695 | 1800.0 | 2 |
| Aminopeptidase N CHEMBL1907 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase | Ki | = | 1800.0 | nM | 5.75 | Inhibition of human recombinant IRAP expressed in HEK293 cells | 18556208 |
| Leucyl-cystinyl aminopeptidase | Ki | = | 2300.0 | nM | 5.64 | Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHO... | 18556208 |
| Aminopeptidase N | Ki | = | 17000.0 | nM | 4.77 | Inhibition of human recombinant APN expressed in HEK293 cells | 18556208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18556208 | 10.1016/j.bmc.2008.05.046 | Leucyl-cystinyl aminopeptidase | 2 |
| 18556208 | 10.1016/j.bmc.2008.05.046 | Aminopeptidase N | 1 |
Data from ChEMBL 36 via Core Engine