Compound Detail
CHEMBL504466
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C[C@H]1[C@@H](CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL504466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNHCHJNPLAZFCL-SNLPZDPFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
544.1
MW (Da)
5.45
ALogP
7
HBA
2
HBD
90.9
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.09 | 8.06 | 8.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 8.22 | nM | 8.09 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 inf... | 19251414 |
| Plasmodium falciparum | IC50 | = | 9.34 | nM | 8.03 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... | 19251414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19251414 | 10.1016/j.bmcl.2009.02.013 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine