Compound Detail
CHEMBL3338029
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3338029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWFSSXGZOKXSNZ-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
517.2
MW (Da)
5.88
ALogP
7
HBA
3
HBD
98.5
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.81
EC50 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.44 | 7.44 | 36.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.69 | 5.69 | 2050.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.67 | 5.67 | 2140.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.39 | 5.39 | 4030.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.26 | 5.26 | 5470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 36.0 | nM | 7.44 | Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... | 25199582 |
| Trypanosoma brucei brucei | IC50 | = | 1540.0 | nM | 5.81 | Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... | 25199582 |
| Trypanosoma brucei rhodesiense | IC50 | = | 2050.0 | nM | 5.69 | Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... | 25199582 |
| Trypanosoma cruzi | IC50 | = | 2140.0 | nM | 5.67 | Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... | 25199582 |
| Plasmodium falciparum | IC50 | = | 4030.0 | nM | 5.39 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... | 25199582 |
| Leishmania infantum | IC50 | = | 5470.0 | nM | 5.26 | Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... | 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