Compound Detail
CHEMBL3577191
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C=CC[C@]12C[C@@]3(OCOC3=CC1=O)[C@H](C)[C@@H]2c1cc(OC)c(OC)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL3577191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQNGAOQBIJRCEA-DRCSMZGFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
3.61
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.11 | 4.75 | 7700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 7700.0 | nM | 5.11 | Antiplasmodium activity against chloroquine-resistant intraerythrocytic stage of... | 25650896 |
| Plasmodium falciparum | IC50 | = | 40500.0 | nM | 4.39 | Antiplasmodium activity against Plasmodium falciparum Dd2 | 25650896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25650896 | 10.1021/np5008153 | Plasmodium falciparum | 2 |
| 25650896 | 10.1021/np5008153 | Aedes aegypti | 1 |
| 25650896 | 10.1021/np5008153 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine