Compound Detail
CHEMBL251101
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N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2-c2ccccc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL251101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUPCWWCOABEJQL-DQEYMECFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
4.84
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.39 | 5.39 | 4041.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 1.8 | nM | 8.74 | Inhibition of human cathepsin S | 17590332 |
| Cathepsin B | IC50 | = | 4041.0 | nM | 5.39 | Inhibition of human cathepsin B | 17590332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Cathepsin S | 1 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Cathepsin K | 1 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Cathepsin B | 1 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine