Compound Detail
CHEMBL3218765
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Cl.N[C@@H](C(=O)Nc1ccc2nc(SCC(=O)c3ccc4ccccc4c3)sc2c1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3218765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLYJGSWYJGMWRF-VQIWEWKSSA-N |
| Parent Compound | CHEMBL3302775 |
| Active Moiety | CHEMBL3302775 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
6.06
ALogP
6
HBA
2
HBD
85.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 5.36 | 5.36 | 4390.0 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 5.25 | 5.25 | 5620.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.89 | 4.86 | 12750.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 4390.0 | nM | 5.36 | Inhibition of human cathepsin L1 | - |
| Cathepsin K | IC50 | = | 5620.0 | nM | 5.25 | Inhibition of human cathepsin K | - |
| Unchecked | IC50 | = | 12750.0 | nM | 4.89 | Inhibition of Plasmodium falciparum recombinant falcipain 2 | - |
| Unchecked | IC50 | = | 14940.0 | nM | 4.83 | Inhibition of Plasmodium falciparum recombinant falcipain 3 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00129A | Unchecked | 2 |
| - | 10.1039/C1MD00129A | Plasmodium falciparum | 1 |
| - | 10.1039/C1MD00129A | Cathepsin K | 1 |
| - | 10.1039/C1MD00129A | Procathepsin L | 1 |
| - | 10.1039/C1MD00129A | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine