Compound Detail
CHEMBL2402096
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Basic Information
| ChEMBL ID | CHEMBL2402096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXIUYAWYUAOCSP-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
1.74
ALogP
7
HBA
0
HBD
78.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.36
Ki 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| Rhodesain CHEMBL4188 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.36 | 4.36 | 44100.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.34 | 4.34 | 45500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 80.0 | nM | 7.1 | Inhibition of Plasmodium falciparum Falcipain 2 | 23611656 |
| Rhodesain | Ki | = | 100.0 | nM | 7.0 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 23611656 |
| Trypanosoma brucei rhodesiense | IC50 | = | 44100.0 | nM | 4.36 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense | 23611656 |
| L6 | IC50 | = | 45500.0 | nM | 4.34 | Cytotoxicity against rat L6 cells | 23611656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23611656 | 10.1021/jm301424d | Plasmodium falciparum | 1 |
| 23611656 | 10.1021/jm301424d | Rhodesain | 1 |
| 23611656 | 10.1021/jm301424d | Unchecked | 1 |
| 23611656 | 10.1021/jm301424d | L6 | 1 |
| 23611656 | 10.1021/jm301424d | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine