Compound Detail
CHEMBL500803
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COc1ccc2nc3cc(Cl)ccc3c(NCCNCc3ccc(CO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)cc3)c2c1
Basic Information
| ChEMBL ID | CHEMBL500803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDJUGJWDIJIYEG-LFCRJUDQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
688.3
MW (Da)
7.98
ALogP
9
HBA
2
HBD
92.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.91 | 7.81 | 12.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 12.32 | nM | 7.91 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... | 19251414 |
| Plasmodium falciparum | IC50 | = | 19.34 | nM | 7.71 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 inf... | 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