Compound Detail
CHEMBL4446072
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CC(C)=CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2
Basic Information
| ChEMBL ID | CHEMBL4446072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBURILXRHJJCTK-NHZRBNGWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
1.50
ALogP
6
HBA
2
HBD
88.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.54 | 6.985 | 29.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 29.0 | nM | 7.54 | Antiparasitic activity against Plasmodium falciparum 3D7 | 31525705 |
| Plasmodium falciparum | IC50 | = | 370.0 | nM | 6.43 | Antiparasitic activity against Plasmodium falciparum W2 | 31525705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31525705 | 10.1016/j.ejmech.2019.05.043 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine