Compound Detail
CHEMBL3038042
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C[C@@H]1CC[C@H]2C(CN)=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
Basic Information
| ChEMBL ID | CHEMBL3038042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEGUSMIAYHPVLD-MOJIGAAESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
3.01
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 4.4 | nM | 8.36 | In vitro inhibitory concentration against chloroquine-resistant Plasmodium falci... | 14998331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998331 | 10.1021/jm030947m | Mus musculus | 3 |
| 14998331 | 10.1021/jm030947m | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine