Compound Detail
CHEMBL400097
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Basic Information
| ChEMBL ID | CHEMBL400097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSKOJPCCSWWEKX-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
1.69
ALogP
7
HBA
2
HBD
99.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.64
EC50 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 5.64 | 5.64 | 2270.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Cathepsin B-like cysteine protease CHEMBL5832 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 2270.0 | nM | 5.64 | Inhibition of human liver cathepsin L | 18173229 |
| Trypanosoma brucei | EC50 | = | 2900.0 | nM | 5.54 | Antitrypanosomal activity against Trypanosoma brucei | 18173229 |
| Cathepsin B-like cysteine protease | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease | 18173229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18173229 | 10.1021/jm070760l | Cathepsin B-like cysteine protease | 1 |
| 18173229 | 10.1021/jm070760l | Trypanosoma brucei | 1 |
| 18173229 | 10.1021/jm070760l | Procathepsin L | 1 |
| 18173229 | 10.1021/jm070760l | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine