Compound Detail
CHEMBL4851778
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CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4851778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCYIGVMWOPETLA-SANISUKTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
680.8
MW (Da)
0.59
ALogP
12
HBA
8
HBD
214.4
PSA (Ų)
0.19
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 13900.0 | nM | 4.86 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 m... | 33667089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33667089 | 10.1021/acs.jnatprod.0c01119 | Staphylococcus aureus | 1 |
| 33667089 | 10.1021/acs.jnatprod.0c01119 | Candida albicans | 1 |
| 33667089 | 10.1021/acs.jnatprod.0c01119 | Plasmodium falciparum | 1 |
| 33667089 | 10.1021/acs.jnatprod.0c01119 | MRC5 | 1 |
| 33667089 | 10.1021/acs.jnatprod.0c01119 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine