Compound Detail
CHEMBL1221693
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COc1ccc(C(=O)ONC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1221693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWMGBOYXKWUFNQ-QHCPKHFHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
2.54
ALogP
7
HBA
3
HBD
132.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL2602 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Cathepsin Z CHEMBL3308941 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Pro-cathepsin H CHEMBL3308952 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Cathepsin J CHEMBL3308940 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Dipeptidyl peptidase 1 CHEMBL3308944 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 1200.0 | nM | 5.92 | Binding affinity to cathepsin B in crude rat liver homogenates using [125I]DCG-0... | 16407991 |
| Cathepsin Z | IC50 | = | 1500.0 | nM | 5.82 | Binding affinity to cathepsin Z in crude rat liver homogenates using [125I]DCG-0... | 16407991 |
| Pro-cathepsin H | IC50 | = | 6600.0 | nM | 5.18 | Binding affinity to cathepsin H in crude rat liver homogenates using [125I]DCG-0... | 16407991 |
| Cathepsin J | IC50 | = | 8300.0 | nM | 5.08 | Binding affinity to cathepsin J in crude rat liver homogenates using [125I]DCG-0... | 16407991 |
| Dipeptidyl peptidase 1 | IC50 | = | 8300.0 | nM | 5.08 | Binding affinity to cathepsin C 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 |
| 23791076 | 10.1016/j.bmcl.2013.05.093 | Ubiquitin carboxyl-terminal hydrolase 5 | 1 |
Data from ChEMBL 36 via Core Engine