Compound Detail
CHEMBL68979
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CC(C)C[C@H](/N=C(\S)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL68979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBGWAVOGQYCEPE-UDYGKFQRSA-N |
| Parent Compound | CHEMBL304141 |
| Active Moiety | CHEMBL304141 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
1.74
ALogP
4
HBA
4
HBD
95.9
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytosol aminopeptidase CHEMBL3965 | Ki | 6.48 | 6.48 | 330.0 | 1 |
| Aminopeptidase B CHEMBL2452 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Aminopeptidase N CHEMBL2590 | Ki | 4.39 | 4.39 | 40300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytosol aminopeptidase | Ki | = | 330.0 | nM | 6.48 | Inhibitory activity against Leucine aminopeptidase | 3184126 |
| Aminopeptidase B | Ki | = | 2400.0 | nM | 5.62 | Inhibitory activity against aminopeptidase B | 3184126 |
| Aminopeptidase N | Ki | = | 40300.0 | nM | 4.39 | Inhibitory activity against Aminopeptidase M | 3184126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3184126 | 10.1021/jm00119a022 | Aminopeptidase N | 1 |
| 3184126 | 10.1021/jm00119a022 | Cytosol aminopeptidase | 1 |
| 3184126 | 10.1021/jm00119a022 | Aminopeptidase B | 1 |
Data from ChEMBL 36 via Core Engine