Compound Detail
CHEMBL122561
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CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL122561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEJZUSCGOOMJMF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
5.18
ALogP
5
HBA
1
HBD
85.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 6.04 | 6.04 | 922.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.89 | 5.89 | 1298.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 922.0 | nM | 6.04 | In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg... | 12904076 |
| Cathepsin S | IC50 | = | 1298.0 | nM | 5.89 | In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg... | 12904076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12904076 | 10.1021/jm0301078 | Cathepsin K | 1 |
| 12904076 | 10.1021/jm0301078 | Procathepsin L | 1 |
| 12904076 | 10.1021/jm0301078 | Cathepsin S | 1 |
| 12904076 | 10.1021/jm0301078 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine