Compound Detail
CHEMBL3218779
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Basic Information
| ChEMBL ID | CHEMBL3218779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNGZHWIJXJLVRQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
5.53
ALogP
6
HBA
1
HBD
68.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 5.21 | 5.21 | 6120.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.75 | 4.75 | 17660.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 4.5 | 4.5 | 31630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 6120.0 | nM | 5.21 | Inhibition of human cathepsin K | - |
| Unchecked | IC50 | = | 10300.0 | nM | 4.99 | Inhibition of Plasmodium falciparum recombinant falcipain 2 | - |
| Cathepsin B | IC50 | = | 17660.0 | nM | 4.75 | Inhibition of human cathepsin B | - |
| Procathepsin L | IC50 | = | 31630.0 | nM | 4.5 | Inhibition of human cathepsin L1 | - |
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