Compound Detail
CHEMBL3431258
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Basic Information
| ChEMBL ID | CHEMBL3431258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTRYZUUTWGLODK-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
318.8
MW (Da)
1.80
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.51 | 5.9525 | 310.0 | 4 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Leishmania braziliensis CHEMBL612878 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 310.0 | nM | 6.51 | Antileishmanial activity against amastigote form of Leishmania donovani infected... | 37156183 |
| Leishmania donovani | IC50 | = | 316.23 | nM | 6.5 | GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... | - |
| Leishmania donovani | IC50 | = | 3162.28 | nM | 5.5 | GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... | - |
| Leishmania donovani | IC50 | = | 5011.87 | nM | 5.3 | GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... | - |
| Trypanosoma cruzi | IC50 | = | 10000.0 | nM | 5.0 | GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... | - |
| Leishmania braziliensis | IC50 | = | 11700.0 | nM | 4.93 | Antileishmanial activity against promastigote stage of Leishmania braziliensis M... | 37156183 |
| Leishmania infantum | IC50 | = | 11900.0 | nM | 4.92 | Antileishmanial activity against promastigote stage of Leishmania infantum MHOM/... | 37156183 |
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 |
| 37156183 | 10.1016/j.ejmech.2023.115445 | ADMET | 2 |
| - | 10.6019/CHEMBL3430912 | HepG2 | 1 |
| - | 10.6019/CHEMBL3430912 | Sterol 14-alpha demethylase | 1 |
| 37156183 | 10.1016/j.ejmech.2023.115445 | HepG2 | 1 |
| 37156183 | 10.1016/j.ejmech.2023.115445 | Leishmania donovani | 1 |
| 37156183 | 10.1016/j.ejmech.2023.115445 | Unchecked | 1 |
| 37156183 | 10.1016/j.ejmech.2023.115445 | Leishmania infantum | 1 |
| 37156183 | 10.1016/j.ejmech.2023.115445 | Leishmania braziliensis | 1 |
| 37156183 | 10.1016/j.ejmech.2023.115445 | THP-1 | 1 |
| 37156183 | 10.1016/j.ejmech.2023.115445 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine