Compound Detail
CHEMBL1928427
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c1cc(OCc2ccc(COc3cccc(-c4nc5ccccc5[nH]4)c3)cc2)cc(-c2nc3ccccc3[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL1928427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJPGLRDEKMXOJP-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
7.93
ALogP
4
HBA
2
HBD
75.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.07 | 5.07 | 8440.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.98 | 4.98 | 10390.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.96 | 4.96 | 10890.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.62 | 4.62 | 24010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 190.0 | nM | 6.72 | Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... | 22061825 |
| Leishmania donovani | IC50 | = | 8440.0 | nM | 5.07 | Antileishmanial activity against Leishmania donovani MHOM-ET-67/L82 after 72 hrs... | 22061825 |
| L6 | IC50 | = | 10390.0 | nM | 4.98 | Cytotoxicity against rat L6 cells after 72 hrs by resazurin-based spectrophotome... | 22061825 |
| Trypanosoma cruzi | IC50 | = | 10890.0 | nM | 4.96 | Antitrypanosomal activity against trypomastigote form of Trypanosoma cruzi Tulah... | 22061825 |
| Trypanosoma brucei rhodesiense | IC50 | = | 24010.0 | nM | 4.62 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... | 22061825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22061825 | 10.1016/j.bmc.2011.10.039 | L6 | 1 |
| 22061825 | 10.1016/j.bmc.2011.10.039 | Trypanosoma brucei rhodesiense | 1 |
| 22061825 | 10.1016/j.bmc.2011.10.039 | Trypanosoma cruzi | 1 |
| 22061825 | 10.1016/j.bmc.2011.10.039 | Leishmania donovani | 1 |
| 22061825 | 10.1016/j.bmc.2011.10.039 | Plasmodium falciparum | 1 |
| 22061825 | 10.1016/j.bmc.2011.10.039 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine