Compound Detail
CHEMBL3651507
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CC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3651507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJVPLWXQGKXZSK-CVMIBEPCSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
578.0
MW (Da)
4.61
ALogP
7
HBA
1
HBD
116.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 10.25 | 9.0667 | 0.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 0.056 | nM | 10.25 | Enzyme Inhbition Assay: Enzyme activity is measured by observing the increase in... | - |
| Cathepsin S | IC50 | = | 0.365 | nM | 9.44 | Enzyme Inhbition Assay: Enzyme activity is measured by observing the increase in... | - |
| Cathepsin S | IC50 | = | 31.0 | nM | 7.51 | Enzyme Inhbition Assay: Enzyme activity is measured by observing the increase in... | - |
Data from ChEMBL 36 via Core Engine