Compound Detail
CHEMBL400750
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N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL400750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQIHYRIDUCIHLT-HKUYNNGSSA-N |
9
Targets
9
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
3.45
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Cathepsin S CHEMBL4098 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Cathepsin S CHEMBL1075217 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.92 | 6.92 | 121.0 | 1 |
| Cathepsin B CHEMBL2602 | IC50 | 6.42 | 6.42 | 384.0 | 1 |
| Cathepsin B CHEMBL5187 | IC50 | 6.42 | 6.42 | 384.0 | 1 |
| Procathepsin L CHEMBL2305 | IC50 | 6.4 | 6.4 | 399.0 | 1 |
| Procathepsin L CHEMBL5291 | IC50 | 6.18 | 6.18 | 662.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.88 | 5.88 | 1319.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 46.0 | nM | Rattus norvegicus |
| F | 3.0 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human cathepsin S | 17590332 |
| Cathepsin S | IC50 | = | 0.8 | nM | 9.1 | Inhibition of mouse recombinant cathepsin S | 17590332 |
| Cathepsin S | IC50 | = | 21.0 | nM | 7.68 | Inhibition of rat spleen cathepsin S | 17590332 |
| Procathepsin L | IC50 | = | 121.0 | nM | 6.92 | Inhibition of human cathepsin L | 17590332 |
| Cathepsin B | IC50 | = | 384.0 | nM | 6.42 | Inhibition of mouse recombinant cathepsin B | 17590332 |
| Cathepsin B | IC50 | = | 384.0 | nM | 6.42 | Inhibition of rat liver lysosomal cathepsin B | 17590332 |
| Procathepsin L | IC50 | = | 399.0 | nM | 6.4 | Inhibition of rat liver lysosomal cathepsin L | 17590332 |
| Procathepsin L | IC50 | = | 662.0 | nM | 6.18 | Inhibition of mouse recombinant cathepsin L | 17590332 |
| Cathepsin B | IC50 | = | 1319.0 | nM | 5.88 | 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 | Rattus norvegicus | 3 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Cathepsin K | 2 |
Data from ChEMBL 36 via Core Engine