Compound Detail
CHEMBL2165401
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Basic Information
| ChEMBL ID | CHEMBL2165401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRSRXLJTYQVOHC-YEJXKQKISA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
369.5
MW (Da)
3.94
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.6 | 5.0333 | 2511.9 | 3 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.7 | 4.65 | 19952.6 | 2 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.6 | 4.6 | 25118.9 | 1 |
| Sterol 14-alpha demethylase CHEMBL1075110 | IC50 | 4.1 | 4.1 | 79432.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 2511.89 | nM | 5.6 | GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... | - |
| Leishmania donovani | IC50 | = | 15848.93 | nM | 4.8 | GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... | - |
| Leishmania donovani | IC50 | = | 19952.62 | nM | 4.7 | GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... | - |
| Trypanosoma cruzi | IC50 | = | 19952.62 | nM | 4.7 | GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... | - |
| Trypanosoma brucei brucei | IC50 | = | 25118.86 | nM | 4.6 | GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... | - |
| Trypanosoma cruzi | IC50 | = | 25118.86 | nM | 4.6 | GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... | - |
| Sterol 14-alpha demethylase | IC50 | = | 79432.82 | nM | 4.1 | GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3430912 | Leishmania donovani | 4 |
| - | 10.6019/CHEMBL3430912 | Trypanosoma cruzi | 4 |
| 25277281 | 10.1016/j.bmc.2014.09.004 | Unchecked | 2 |
| 25277281 | 10.1016/j.bmc.2014.09.004 | Neuraminidase | 2 |
| - | 10.6019/CHEMBL3430912 | Trypanosoma brucei brucei | 2 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| 23565574 | 10.1021/np300882f | ADMET | 1 |
| - | 10.6019/CHEMBL3430912 | HepG2 | 1 |
| - | 10.6019/CHEMBL3430912 | Sterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine