Compound Detail
CHEMBL212879
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CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C(C)(C)C)CC4)n3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL212879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSIRSTDMOKGKBU-HHHXNRCGSA-N |
5
Targets
5
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
529.8
MW (Da)
6.17
ALogP
6
HBA
1
HBD
72.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.89
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Osteoclast CHEMBL612548 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 6.44 | 6.44 | 360.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 5.25 | 5.25 | 5600.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 4.43 | 4.43 | 37000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 60.0 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 1.817 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 1.3 | nM | 8.89 | Inhibition of human cathepsin K | 16750630 |
| Osteoclast | IC50 | = | 28.0 | nM | 7.55 | Effect on degradation of bovine bone by rabbit osteoclast | 16750630 |
| Procathepsin L | Ki | = | 360.0 | nM | 6.44 | Inhibition of human cathepsin L | 16750630 |
| Cathepsin S | Ki | = | 5600.0 | nM | 5.25 | Inhibition of human cathepsin S | 16750630 |
| Cathepsin B | Ki | = | 37000.0 | nM | 4.43 | Inhibition of human cathepsin B | 16750630 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Rattus norvegicus | 3 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Cathepsin (S and K) | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Cathepsin (B and K) | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Cathepsin (L and K) | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Osteoclast | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Cathepsin S | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Cathepsin B | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Procathepsin L | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine