Compound Detail
CHEMBL1077584
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CCCC[C@@H](N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL1077584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LABMEDHNXNWFBJ-ZFSWLMJESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
785.0
MW (Da)
2.74
ALogP
8
HBA
7
HBD
220.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aminopeptidase N CHEMBL1907 | Ki | 6.89 | 6.89 | 128.8 | 1 |
| Leucyl-cystinyl aminopeptidase CHEMBL2693 | Ki | 5.32 | 5.32 | 4786.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aminopeptidase N | Ki | = | 128.82 | nM | 6.89 | Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293... | 19757839 |
| Leucyl-cystinyl aminopeptidase | Ki | = | 4786.3 | nM | 5.32 | Inhibition of catalytic activity of human IRAP transfected in HEK293 cells asses... | 19757839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19757839 | 10.1021/jm900651p | Aminopeptidase N | 2 |
| 19757839 | 10.1021/jm900651p | Leucyl-cystinyl aminopeptidase | 2 |
| 19757839 | 10.1021/jm900651p | Unchecked | 1 |
| 19757839 | 10.1021/jm900651p | Type-1 angiotensin II receptor | 1 |
| 19757839 | 10.1021/jm900651p | ADMET | 1 |
Data from ChEMBL 36 via Core Engine