Compound Detail
CHEMBL533855
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CCOc1ccc(CN2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL533855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNUCKYJPYJTWOD-UHFFFAOYSA-N |
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
662.9
MW (Da)
3.60
ALogP
10
HBA
2
HBD
90.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 7.3
EC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.3 | 6.7425 | 50.0 | 4 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.02 | 5.945 | 948.3 | 2 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.02 | 6.02 | 964.2 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.92 | 5.7833 | 1200.0 | 3 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.6 | 5.6 | 2536.5 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.6 | 5.6 | 2519.8 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.45 | 5.45 | 3518.1 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.97 | 4.97 | 10657.5 | 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/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/CHEMBL2028040 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL3301555 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL2448809 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 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