Compound Detail
CHEMBL3651522
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CC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccc(N3CCN(C(C)(C)C)CC3)cc2Cl)C1)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3651522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJRGPFBQQZIIIB-XGCAABAXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
684.7
MW (Da)
5.16
ALogP
9
HBA
1
HBD
122.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 2.7 | nM | 8.57 | Enzyme Inhbition Assay: Enzyme activity is measured by observing the increase in... | - |
Data from ChEMBL 36 via Core Engine