Compound Detail
CHEMBL3221639
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C[C@@H]1CC[C@H]2[C@@H](C)C(Oc3ccccc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
Basic Information
| ChEMBL ID | CHEMBL3221639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHZUNUYDQNHQJR-BGAKPDLLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
4.27
ALogP
5
HBA
0
HBD
46.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.41 | 8.345 | 3.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3.9 | nM | 8.41 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum | - |
| Plasmodium falciparum | IC50 | = | 5.3 | nM | 8.28 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD00277A | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine