Compound Detail
CHEMBL202668
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CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL202668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMZYZVWKTJFLSL-KHOMTPLRSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
2.76
ALogP
7
HBA
2
HBD
138.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.4
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Osteoclast CHEMBL612548 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 7.5 | 7.5 | 32.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 80.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 5.4 | % | Rattus norvegicus |
| T1/2 | 0.975 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | Ki | = | 0.04 | nM | 10.4 | Inhibition of human cathepsin L | 16509577 |
| Osteoclast | IC50 | = | 20.0 | nM | 7.7 | Effect on collagen accumulation in osteoclast bone resorption assay | 16509577 |
| Cathepsin B | Ki | = | 32.0 | nM | 7.5 | Inhibition of human cathepsin B | 16509577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16509577 | 10.1021/jm050915u | Rattus norvegicus | 4 |
| 16509577 | 10.1021/jm050915u | Cathepsin K | 2 |
| 16509577 | 10.1021/jm050915u | Cathepsin B | 1 |
| 16509577 | 10.1021/jm050915u | Procathepsin L | 1 |
| 16509577 | 10.1021/jm050915u | Cathepsin L2 | 1 |
| 16509577 | 10.1021/jm050915u | Cathepsin S | 1 |
| 16509577 | 10.1021/jm050915u | Osteoclast | 1 |
| 16509577 | 10.1021/jm050915u | Plasma | 1 |
| 16509577 | 10.1021/jm050915u | MDCK | 1 |
| 16509577 | 10.1021/jm050915u | ADMET | 1 |
Data from ChEMBL 36 via Core Engine