Compound Detail
CHEMBL3431289
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Basic Information
| ChEMBL ID | CHEMBL3431289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGODDQPZARIMBH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3546406 |
| Active Moiety | CHEMBL3546406 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
2.86
ALogP
6
HBA
2
HBD
85.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.9 | 6.7667 | 125.9 | 3 |
| NIH3T3 CHEMBL614822 | IC50 | 4.7 | 4.7 | 19952.6 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.5 | 4.5 | 31622.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 125.89 | nM | 6.9 | GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... | - |
| Trypanosoma cruzi | IC50 | = | 158.49 | nM | 6.8 | GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... | - |
| Trypanosoma cruzi | IC50 | = | 251.19 | nM | 6.6 | GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... | - |
| NIH3T3 | IC50 | = | 19952.62 | nM | 4.7 | GSK_TCAKS: pIC50 NIH 3T3 cell line viability assay using luminiscence. Tissue cu... | - |
| Trypanosoma brucei brucei | IC50 | = | 31622.78 | nM | 4.5 | GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3430912 | Trypanosoma cruzi | 4 |
| - | 10.6019/CHEMBL3430912 | Leishmania donovani | 4 |
| - | 10.6019/CHEMBL3430912 | Trypanosoma brucei brucei | 2 |
| - | 10.6019/CHEMBL3430912 | HepG2 | 1 |
| - | 10.6019/CHEMBL3430912 | NIH3T3 | 1 |
| - | 10.6019/CHEMBL3430912 | Sterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine