Compound Detail
CHEMBL1221748
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Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1221748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQOWGWWWJOBAEL-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
3.68
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL2602 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 120.0 | nM | 6.92 | Binding affinity to cathepsin B in crude rat liver homogenates using [125I]DCG-0... | 16407991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16407991 | 10.1038/nchembio707 | Cathepsin B | 1 |
| 16407991 | 10.1038/nchembio707 | Cathepsin Z | 1 |
| 16407991 | 10.1038/nchembio707 | Pro-cathepsin H | 1 |
| 16407991 | 10.1038/nchembio707 | Cathepsin J | 1 |
| 16407991 | 10.1038/nchembio707 | Dipeptidyl peptidase 1 | 1 |
Data from ChEMBL 36 via Core Engine