Compound Detail
CHEMBL5186296
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NC(=O)c1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL5186296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTKAVNDDWAVVLR-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
532.5
MW (Da)
6.87
ALogP
7
HBA
3
HBD
105.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 6.88 | 6.6233 | 132.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 | IC50 | = | 132.7 | nM | 6.88 | Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pre... | 35429909 |
| Dipeptidyl peptidase 1 | IC50 | = | 285.1 | nM | 6.54 | Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate ... | 35429909 |
| Dipeptidyl peptidase 1 | IC50 | = | 357.1 | nM | 6.45 | Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate ... | 35429909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35429909 | 10.1016/j.ejmech.2022.114368 | Dipeptidyl peptidase 1 | 3 |
Data from ChEMBL 36 via Core Engine