Compound Detail
CHEMBL2207593
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CS(=O)(=O)Nc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL2207593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEJPURARQARCKD-IBGZPJMESA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
2.71
ALogP
7
HBA
2
HBD
129.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 3.5 | nM | 8.46 | Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for ... | 23084902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23084902 | 10.1016/j.bmcl.2012.09.054 | Liver microsomes | 1 |
| 23084902 | 10.1016/j.bmcl.2012.09.054 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine