Compound Detail
CHEMBL4638197
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C[C@@H]1CC[C@H]2[C@@H](C)C(CC(=O)c3cccc(C(=O)CC4O[C@@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)c3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
Basic Information
| ChEMBL ID | CHEMBL4638197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQNORDDAQRCBRY-BROPKPLMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
694.9
MW (Da)
7.33
ALogP
10
HBA
0
HBD
108.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.72 | 8.72 | 1.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.9 | nM | 8.72 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 | 30579122 |
| Plasmodium falciparum | IC50 | = | 1.9 | nM | 8.72 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 | 33508479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30579122 | 10.1016/j.ejmech.2018.12.007 | Plasmodium falciparum | 1 |
| 33508479 | 10.1016/j.ejmech.2021.113193 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine