Compound Detail
CHEMBL3431028
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Basic Information
| ChEMBL ID | CHEMBL3431028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKPWEDPJUHSQIE-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
310.3
MW (Da)
3.45
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol 14-alpha demethylase CHEMBL1075110 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.95 | 6.7833 | 112.2 | 3 |
| Leishmania donovani CHEMBL367 | IC50 | 4.7 | 4.7 | 19952.6 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.5 | 4.5 | 31622.8 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 4.4 | 4.4 | 39810.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol 14-alpha demethylase | IC50 | = | 63.1 | nM | 7.2 | GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. | - |
| Trypanosoma cruzi | IC50 | = | 112.2 | nM | 6.95 | GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... | - |
| Trypanosoma cruzi | IC50 | = | 199.53 | nM | 6.7 | GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... | - |
| Trypanosoma cruzi | IC50 | = | 199.53 | nM | 6.7 | GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... | - |
| Leishmania donovani | IC50 | = | 19952.62 | nM | 4.7 | GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... | - |
| Trypanosoma brucei brucei | IC50 | = | 31622.78 | nM | 4.5 | GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... | - |
| NIH3T3 | IC50 | = | 39810.72 | nM | 4.4 | GSK_TCAKS: pIC50 NIH 3T3 cell line viability assay using luminiscence. Tissue cu... | - |
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