Compound Detail
CHEMBL3651498
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CN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cc(C(F)(F)F)nc(C#N)n4)C3)c(Cl)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3651498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBKSCPSJQPIPQL-HNNXBMFYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
515.0
MW (Da)
2.82
ALogP
8
HBA
0
HBD
93.4
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 9.38 | 9.38 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 0.415 | nM | 9.38 | Enzyme Inhbition Assay: Enzyme activity is measured by observing the increase in... | - |
Data from ChEMBL 36 via Core Engine