Compound Detail
CHEMBL2207563
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C[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
Basic Information
| ChEMBL ID | CHEMBL2207563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAPJBRQABYEJOX-PWDMQXDWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
371.5
MW (Da)
3.90
ALogP
6
HBA
1
HBD
83.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 9.3 | 8.595 | 0.5 | 2 |
| Procathepsin L CHEMBL3837 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 0.5 | nM | 9.3 | Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for ... | 23084902 |
| Cathepsin S | IC50 | = | 13.0 | nM | 7.89 | Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells a... | 23084902 |
| Procathepsin L | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for ... | 23084902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23084902 | 10.1016/j.bmcl.2012.09.054 | Cathepsin S | 2 |
| 23084902 | 10.1016/j.bmcl.2012.09.054 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine