Compound Detail
CHEMBL514348
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Basic Information
| ChEMBL ID | CHEMBL514348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLJZTHKUTGOBFU-LIIHMFIASA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
3.22
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.26
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 7.16 | 7.08 | 70.0 | 2 |
| Cathepsin K CHEMBL268 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Pro-cathepsin H CHEMBL2225 | Ki | 6.86 | 6.86 | 137.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 5.5 | nM | 8.26 | Inhibition of human recombinant cathepsin S by fluorescence assay | 18313933 |
| Dipeptidyl peptidase 1 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of cathepsin C in human B721 cells by FACS assay | 18313933 |
| Dipeptidyl peptidase 1 | IC50 | = | 100.0 | nM | 7.0 | Blockade of conjugation of cathepsin C in human B721 cells to I125-labeled (S)-2... | 18313933 |
| Cathepsin K | Ki | = | 120.0 | nM | 6.92 | Inhibition of human recombinant cathepsin K by fluorescence assay | 18313933 |
| Pro-cathepsin H | Ki | = | 137.0 | nM | 6.86 | Inhibition of human recombinant cathepsin H by fluorescence assay | 18313933 |
| Cathepsin B | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human recombinant cathepsin B by fluorescence assay | 18313933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18246061 | 10.1038/nchembio.70 | Plasmodium falciparum | 6 |
| 18313933 | 10.1016/j.bmc.2008.02.002 | Unchecked | 5 |
| 18313933 | 10.1016/j.bmc.2008.02.002 | Dipeptidyl peptidase 1 | 3 |
| 18313933 | 10.1016/j.bmc.2008.02.002 | Cathepsin K | 1 |
| 18313933 | 10.1016/j.bmc.2008.02.002 | Cathepsin B | 1 |
| 18313933 | 10.1016/j.bmc.2008.02.002 | Cathepsin S | 1 |
| 18313933 | 10.1016/j.bmc.2008.02.002 | Pro-cathepsin H | 1 |
| 18313933 | 10.1016/j.bmc.2008.02.002 | Procathepsin L | 1 |
| 18246061 | 10.1038/nchembio.70 | ADMET | 1 |
| 18246061 | 10.1038/nchembio.70 | Protease, putative | 1 |
| 18246061 | 10.1038/nchembio.70 | Probable cathepsin C | 1 |
| 18246061 | 10.1038/nchembio.70 | Preprocathepsin c, putative | 1 |
| 18246061 | 10.1038/nchembio.70 | Falcipain-3 | 1 |
| 18246061 | 10.1038/nchembio.70 | Cysteine proteinase falcipain-1 | 1 |
Data from ChEMBL 36 via Core Engine