Compound Detail
CHEMBL170314
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COC(=O)[C@@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)NC(=O)[C@H](O)[C@@H](N)CCCCN
Basic Information
| ChEMBL ID | CHEMBL170314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTPWMTGCQHSUEQ-LRXVAGHRSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
2.24
ALogP
9
HBA
5
HBD
186.6
PSA (Ų)
0.10
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aminopeptidase N CHEMBL2590 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aminopeptidase N | IC50 | = | 10900.0 | nM | 4.96 | Compound was evaluated for its inhibitory potency against purified membrane boun... | 1347791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1347791 | 10.1021/jm00083a013 | Mus musculus | 6 |
| 1347791 | 10.1021/jm00083a013 | Aminopeptidase N | 2 |
| 1347791 | 10.1021/jm00083a013 | Aminopeptidase B | 1 |
Data from ChEMBL 36 via Core Engine