Compound Detail
CHEMBL250720
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N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Br)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL250720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLDNCRGNTMYXND-ROUUACIJSA-N |
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
530.4
MW (Da)
3.66
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.54
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL4098 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Procathepsin L CHEMBL5291 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Cathepsin S CHEMBL1075217 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Procathepsin L CHEMBL2305 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Cathepsin K CHEMBL1075277 | IC50 | 5.88 | 5.88 | 1324.0 | 1 |
| Cathepsin B CHEMBL5187 | IC50 | 5.76 | 5.76 | 1747.0 | 1 |
| Cathepsin B CHEMBL2602 | IC50 | 5.74 | 5.74 | 1809.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.46 | 5.46 | 3453.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 0.2 | nM | 9.7 | Inhibition of mouse recombinant cathepsin S | 17590332 |
| Cathepsin S | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human cathepsin S | 17590332 |
| Procathepsin L | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human cathepsin L | 17590332 |
| Procathepsin L | IC50 | = | 39.0 | nM | 7.41 | Inhibition of mouse recombinant cathepsin L | 17590332 |
| Cathepsin S | IC50 | = | 66.0 | nM | 7.18 | Inhibition of rat spleen cathepsin S | 17590332 |
| Procathepsin L | IC50 | = | 72.0 | nM | 7.14 | Inhibition of rat liver lysosomal cathepsin L | 17590332 |
| Cathepsin K | IC50 | = | 290.0 | nM | 6.54 | Inhibition of human cathepsin K | 17590332 |
| Cathepsin K | IC50 | = | 1324.0 | nM | 5.88 | Inhibition of mouse recombinant cathepsin K | 17590332 |
| Cathepsin B | IC50 | = | 1747.0 | nM | 5.76 | Inhibition of mouse recombinant cathepsin B | 17590332 |
| Cathepsin B | IC50 | = | 1809.0 | nM | 5.74 | Inhibition of rat liver lysosomal cathepsin B | 17590332 |
| Cathepsin B | IC50 | = | 3453.0 | nM | 5.46 | Inhibition of human cathepsin B | 17590332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Cathepsin S | 3 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Cathepsin B | 3 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Procathepsin L | 3 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Cathepsin K | 2 |
Data from ChEMBL 36 via Core Engine