Compound Detail
CHEMBL1928416
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c1cc(OCCCCOc2cccc(-c3nc4ccccc4[nH]3)c2)cc(-c2nc3ccccc3[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL1928416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYICDMPVYCAKEQ-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
7.01
ALogP
4
HBA
2
HBD
75.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.0 | 5.0 | 9990.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.73 | 4.73 | 18480.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.67 | 4.67 | 21230.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.62 | 4.62 | 23940.0 | 1 |
| Giardia intestinalis CHEMBL612652 | IC50 | 4.44 | 4.44 | 36030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 230.0 | nM | 6.64 | Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... | 22061825 |
| Leishmania donovani | IC50 | = | 9990.0 | nM | 5.0 | Antileishmanial activity against Leishmania donovani MHOM-ET-67/L82 after 72 hrs... | 22061825 |
| Trypanosoma brucei rhodesiense | IC50 | = | 18480.0 | nM | 4.73 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... | 22061825 |
| L6 | IC50 | = | 21230.0 | nM | 4.67 | Cytotoxicity against rat L6 cells after 72 hrs by resazurin-based spectrophotome... | 22061825 |
| Trypanosoma cruzi | IC50 | = | 23940.0 | nM | 4.62 | Antitrypanosomal activity against trypomastigote form of Trypanosoma cruzi Tulah... | 22061825 |
| Giardia intestinalis | IC50 | = | 36030.0 | nM | 4.44 | 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 |
| 22061825 | 10.1016/j.bmc.2011.10.039 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine