Compound Detail
CHEMBL3338018
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Basic Information
| ChEMBL ID | CHEMBL3338018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODZMXYIVKDJJJS-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
490.2
MW (Da)
5.07
ALogP
7
HBA
2
HBD
95.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.28
EC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.55 | 5.55 | 2840.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.38 | 5.38 | 4160.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.16 | 5.16 | 6910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 3.0 | nM | 8.52 | Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... | 25199582 |
| ADMET | IC50 | = | 520.0 | nM | 6.28 | Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... | 25199582 |
| Trypanosoma cruzi | IC50 | = | 630.0 | nM | 6.2 | Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... | 25199582 |
| Trypanosoma brucei rhodesiense | IC50 | = | 2840.0 | nM | 5.55 | Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... | 25199582 |
| Trypanosoma brucei brucei | IC50 | = | 4160.0 | nM | 5.38 | Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... | 25199582 |
| Leishmania infantum | IC50 | = | 6910.0 | nM | 5.16 | 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