Compound Detail
CHEMBL1651361
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CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
Basic Information
| ChEMBL ID | CHEMBL1651361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUPZRAAKTGPDLC-KRWDZBQOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
3.40
ALogP
8
HBA
1
HBD
115.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 10.49 | 10.49 | 0.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 9.44 | 9.44 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 0.032 | nM | 10.49 | Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric ... | 21128614 |
| Cathepsin S | Ki | = | 0.15 | nM | 9.82 | Inhibition of human cathepsin S after 30 mins by spectrophotometric assay | 21128614 |
| Procathepsin L | Ki | = | 0.22 | nM | 9.66 | Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric ... | 21128614 |
| Cathepsin B | Ki | = | 0.36 | nM | 9.44 | Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric ... | 21128614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21128614 | 10.1021/jm101272p | Procathepsin L | 1 |
| 21128614 | 10.1021/jm101272p | Cathepsin S | 1 |
| 21128614 | 10.1021/jm101272p | Cathepsin K | 1 |
| 21128614 | 10.1021/jm101272p | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine