Compound Detail
CHEMBL3338049
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Basic Information
| ChEMBL ID | CHEMBL3338049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXRXDQQOPRSOGB-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
397.2
MW (Da)
3.93
ALogP
7
HBA
2
HBD
109.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.62
EC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.62 | 5.62 | 2370.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.45 | 5.45 | 3570.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.45 | 5.45 | 3520.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.55 | 4.55 | 27880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2.0 | nM | 8.7 | Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... | 25199582 |
| Trypanosoma brucei rhodesiense | IC50 | = | 2370.0 | nM | 5.62 | Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... | 25199582 |
| Trypanosoma brucei brucei | IC50 | = | 3520.0 | nM | 5.45 | Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... | 25199582 |
| Plasmodium falciparum | IC50 | = | 3570.0 | nM | 5.45 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... | 25199582 |
| Leishmania infantum | IC50 | = | 12000.0 | nM | 4.92 | Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... | 25199582 |
| Trypanosoma cruzi | IC50 | = | 27880.0 | nM | 4.55 | Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... | 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