Compound Detail
CHEMBL2380729
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CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(-n3cccn3)cc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
Basic Information
| ChEMBL ID | CHEMBL2380729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXLOVXMRCXNWCJ-LYLQVHRMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
2.55
ALogP
9
HBA
1
HBD
144.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 3.2 | nM | 8.49 | Inhibition of human cathepsin-S | 23639544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine