Compound Detail
CHEMBL1782881
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N[C@H]1CCCC/C=C/C[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL1782881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLTYCGICAFLCPX-RIQYAMKISA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
1.70
ALogP
6
HBA
6
HBD
170.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase CHEMBL2693 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.33 | 7.105 | 46.8 | 2 |
| Aminopeptidase N CHEMBL1907 | Ki | 5.3 | 5.3 | 4955.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucyl-cystinyl aminopeptidase | Ki | = | 4.1 | nM | 8.39 | Inhibition of catalytic activity of recombinant human IRAP transfected in human ... | 21476495 |
| Unchecked | Ki | = | 46.8 | nM | 7.33 | Displacement of [3H]AL-11 from IRAP of CHO-K1 cell membrane after 30 mins by sci... | 21476495 |
| Unchecked | Ki | = | 133.0 | nM | 6.88 | Displacement of [3H]AL-11 from IRAP of CHO-K1 cell membrane preincubated for 40 ... | 21476495 |
| Aminopeptidase N | Ki | = | 4955.0 | nM | 5.3 | Inhibition of catalytic activity of recombinant human AP-N transfected in human ... | 21476495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21476495 | 10.1021/jm200036n | Unchecked | 3 |
| 21476495 | 10.1021/jm200036n | Leucyl-cystinyl aminopeptidase | 1 |
| 21476495 | 10.1021/jm200036n | Aminopeptidase N | 1 |
Data from ChEMBL 36 via Core Engine