Compound Detail
CHEMBL410086
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Basic Information
| ChEMBL ID | CHEMBL410086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFGRHCAKWZRTBW-CVKSISIWSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
4.89
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
EC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human cathepsin L | 18420405 |
| Unchecked | IC50 | = | 53.0 | nM | 7.28 | Inhibition of Trypanosoma brucei rhodesain | 18420405 |
| Trypanosoma brucei | EC50 | = | 2000.0 | nM | 5.7 | Antitrypanosomal activity against Trypanosoma brucei | 18420405 |
| Cathepsin B | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human cathepsin B | 18420405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18420405 | 10.1016/j.bmcl.2008.03.083 | Unchecked | 2 |
| 18420405 | 10.1016/j.bmcl.2008.03.083 | Trypanosoma brucei | 1 |
| 18420405 | 10.1016/j.bmcl.2008.03.083 | Procathepsin L | 1 |
| 18420405 | 10.1016/j.bmcl.2008.03.083 | Cathepsin B | 1 |
| 18420405 | 10.1016/j.bmcl.2008.03.083 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine