Compound Detail
CHEMBL1928419
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c1cc(OCCCCCCCCOc2cccc(-c3nc4ccccc4[nH]3)c2)cc(-c2nc3ccccc3[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL1928419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNEMWVCHELWXHB-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
8.57
ALogP
4
HBA
2
HBD
75.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.37 | 5.37 | 4280.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.88 | 4.88 | 13080.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.63 | 4.63 | 23540.0 | 1 |
| Giardia intestinalis CHEMBL612652 | IC50 | 4.28 | 4.28 | 52440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 450.0 | nM | 6.35 | Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... | 22061825 |
| Trypanosoma cruzi | IC50 | = | 4280.0 | nM | 5.37 | Antitrypanosomal activity against trypomastigote form of Trypanosoma cruzi Tulah... | 22061825 |
| Trypanosoma brucei rhodesiense | IC50 | = | 4500.0 | nM | 5.35 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... | 22061825 |
| Leishmania donovani | IC50 | = | 5900.0 | nM | 5.23 | Antileishmanial activity against Leishmania donovani MHOM-ET-67/L82 after 72 hrs... | 22061825 |
| L6 | IC50 | = | 13080.0 | nM | 4.88 | Cytotoxicity against rat L6 cells after 72 hrs by resazurin-based spectrophotome... | 22061825 |
| Entamoeba histolytica | IC50 | = | 23540.0 | nM | 4.63 | Antiprotozoal activity against Entamoeba histolytica Hk-9 trophozoites after 70 ... | 22061825 |
| Giardia intestinalis | IC50 | = | 52440.0 | nM | 4.28 | Antiprotozoal activity against Giardia intestinalis G1 after 70 hrs by resazurin... | 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 | Giardia intestinalis | 1 |
| 22061825 | 10.1016/j.bmc.2011.10.039 | Entamoeba histolytica | 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