Compound Detail
CHEMBL3338039
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Basic Information
| ChEMBL ID | CHEMBL3338039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFNQVWVJAHWCBD-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
5.77
ALogP
6
HBA
1
HBD
83.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.11
EC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.7 | 5.7 | 2020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 780.0 | nM | 6.11 | Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... | 25199582 |
| Trypanosoma brucei brucei | IC50 | = | 1450.0 | nM | 5.84 | Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... | 25199582 |
| Human immunodeficiency virus 1 | EC50 | = | 2020.0 | nM | 5.7 | Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... | 25199582 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25199582 | 10.1016/j.bmc.2014.08.005 | ADMET | 2 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Trypanosoma brucei brucei | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Trypanosoma brucei rhodesiense | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Human immunodeficiency virus 1 | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Trypanosoma cruzi | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Leishmania infantum | 1 |
| 25199582 | 10.1016/j.bmc.2014.08.005 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine