Compound Detail
CHEMBL533563
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CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL533563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSEZBMBZLDGGCL-UHFFFAOYSA-N |
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
8.20
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 6.89
EC50 4 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.33 | 6.865 | 47.0 | 4 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.89 | 6.8267 | 129.0 | 3 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.77 | 5.77 | 1686.9 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.39 | 5.39 | 4057.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.92 | 4.92 | 12125.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.85 | 4.7667 | 14230.0 | 3 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.59 | 4.59 | 25398.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301486 | Unchecked | 8 |
| - | 10.6019/CHEMBL3301472 | Human immunodeficiency virus 1 | 7 |
| - | 10.6019/CHEMBL3301472 | NON-PROTEIN TARGET | 6 |
| - | 10.6019/CHEMBL3301464 | Unchecked | 4 |
| - | 10.6019/CHEMBL3137381 | Onchocerca lienalis | 4 |
| - | 10.6019/CHEMBL2028040 | Plasmodium falciparum | 3 |
| - | 10.6019/CHEMBL3301546 | Saccharomyces cerevisiae | 3 |
| - | 10.6019/CHEMBL2363022 | Schistosoma mansoni | 3 |
| - | 10.6019/CHEMBL2094260 | Mycobacterium tuberculosis | 2 |
| - | 10.6019/CHEMBL3301458 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| - | 10.6019/CHEMBL3301451 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL3301550 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL2448809 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL2028040 | Leishmania infantum | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine