Compound Detail
CHEMBL77491
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C[C@H]1[C@@H](OCCCONC(=O)c2ccccc2O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL77491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVTPXHKWHYUDMG-DIXMLXDASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
3.67
ALogP
8
HBA
2
HBD
104.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.31 | 7.295 | 48.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 48.71 | nM | 7.31 | In vitro antimalarial activity against Plasmodium falciparum in 20 mM FeCl3 | 7608896 |
| Plasmodium falciparum | IC50 | = | 52.45 | nM | 7.28 | In vitro antimalarial activity against Plasmodium falciparum | 7608896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7608896 | 10.1021/jm00013a007 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine