Compound Detail
CHEMBL3338047
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Basic Information
| ChEMBL ID | CHEMBL3338047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTEAUVQDLGNHCC-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
340.8
MW (Da)
4.99
ALogP
5
HBA
1
HBD
59.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 5.14 | 5.14 | 7180.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.81 | 4.81 | 15360.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.79 | 4.79 | 16210.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.7 | 4.7 | 19750.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.59 | 4.59 | 25500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 7180.0 | nM | 5.14 | Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... | 25199582 |
| Trypanosoma cruzi | IC50 | = | 8100.0 | nM | 5.09 | Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... | 25199582 |
| Trypanosoma brucei brucei | IC50 | = | 15360.0 | nM | 4.81 | Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... | 25199582 |
| Plasmodium falciparum | IC50 | = | 16210.0 | nM | 4.79 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... | 25199582 |
| Trypanosoma brucei rhodesiense | IC50 | = | 19750.0 | nM | 4.7 | Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... | 25199582 |
| ADMET | IC50 | = | 25500.0 | nM | 4.59 | Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... | 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