Compound Detail
CHEMBL3600550
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COc1cc2c(cc1OC)CC(CC1CCC(NCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2
Basic Information
| ChEMBL ID | CHEMBL3600550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJILYGQUEWTKQU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
562.2
MW (Da)
7.54
ALogP
5
HBA
2
HBD
55.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.22 | 5.22 | 6040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 340.0 | nM | 6.47 | Trypanocidal activity against bloodstream form of Trypanosoma brucei 221 assesse... | 25678015 |
| Plasmodium falciparum | IC50 | = | 6040.0 | nM | 5.22 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... | 25678015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25678015 | 10.1016/j.bmc.2015.01.031 | Trypanosoma brucei | 2 |
| 25678015 | 10.1016/j.bmc.2015.01.031 | Unchecked | 2 |
| 25678015 | 10.1016/j.bmc.2015.01.031 | Plasmodium falciparum | 1 |
| 25678015 | 10.1016/j.bmc.2015.01.031 | L6 | 1 |
Data from ChEMBL 36 via Core Engine