Compound Detail
CHEMBL260622
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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL260622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDLJXXKSZOGIPE-PTQLHCGHSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
789.0
MW (Da)
1.44
ALogP
9
HBA
8
HBD
248.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.64 | 7.61 | 22.9 | 2 |
| Aminopeptidase N CHEMBL1907 | Ki | 7.0 | 6.175 | 100.0 | 2 |
| Leucyl-cystinyl aminopeptidase CHEMBL2693 | Ki | 7.0 | 6.175 | 100.0 | 2 |
| Type-1 angiotensin II receptor CHEMBL227 | Ki | 6.26 | 6.26 | 549.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 22.91 | nM | 7.64 | Displacement of [125]Ang4 from endogenous IRAP in CHOK1 cell membrane | 18386881 |
| Unchecked | Ki | = | 26.3 | nM | 7.58 | Displacement of [125]Ang4 from endogenous IRAP in CHOK1 cell membrane in presenc... | 18386881 |
| Leucyl-cystinyl aminopeptidase | Ki | = | 100.0 | nM | 7.0 | Inhibition of human recombinant IRAP expressed in HEK293 cells | 18386881 |
| Aminopeptidase N | Ki | = | 100.0 | nM | 7.0 | Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293... | 19757839 |
| Type-1 angiotensin II receptor | Ki | = | 549.54 | nM | 6.26 | Displacement of [3H]valsartan from human AT1 receptor expressed in CHO cells | 18386881 |
| Aminopeptidase N | Ki | = | 4466.84 | nM | 5.35 | Inhibition of human recombinant APN expressed in HEK293 cells | 18386881 |
| Leucyl-cystinyl aminopeptidase | Ki | = | 4466.84 | nM | 5.35 | Inhibition of catalytic activity of human IRAP transfected in HEK293 cells asses... | 19757839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18386881 | 10.1021/jm701490g | Unchecked | 2 |
| 19757839 | 10.1021/jm900651p | Aminopeptidase N | 2 |
| 19757839 | 10.1021/jm900651p | Leucyl-cystinyl aminopeptidase | 2 |
| 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 |
| 19757839 | 10.1021/jm900651p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine