Compound Detail
CHEMBL2402091
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Basic Information
| ChEMBL ID | CHEMBL2402091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIBXSHYLOPJAAA-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
2.65
ALogP
9
HBA
0
HBD
96.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.1
IC50 3 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 8.1 | 8.1 | 8.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.52 | 4.52 | 30100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 8.0 | nM | 8.1 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 23611656 |
| Rhodesain | Ki | = | 8.0 | nM | 8.1 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 31361135 |
| Unchecked | Ki | = | 20.0 | nM | 7.7 | Inhibition of Plasmodium falciparum Falcipain 2 | 23611656 |
| Procathepsin L | Ki | = | 33.0 | nM | 7.48 | Inhibition of human cathepsin L | 31361135 |
| Plasmodium falciparum | IC50 | = | 2900.0 | nM | 5.54 | Antiprotozoal activity against Plasmodium falciparum | 23611656 |
| L6 | IC50 | = | 11100.0 | nM | 4.96 | Cytotoxicity against rat L6 cells | 23611656 |
| Trypanosoma brucei rhodesiense | IC50 | = | 30100.0 | nM | 4.52 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense | 23611656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23611656 | 10.1021/jm301424d | Trypanosoma brucei rhodesiense | 1 |
| 23611656 | 10.1021/jm301424d | Unchecked | 1 |
| 23611656 | 10.1021/jm301424d | L6 | 1 |
| 23611656 | 10.1021/jm301424d | Rhodesain | 1 |
| 23611656 | 10.1021/jm301424d | Plasmodium falciparum | 1 |
| 31361135 | 10.1021/acs.jmedchem.9b00683 | Rhodesain | 1 |
| 31361135 | 10.1021/acs.jmedchem.9b00683 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine