Compound Detail
CHEMBL4071359
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CC(C)CC(=O)c1c(O)c2c(c3c1O[C@]1(C(C)C)OC4=C(C(=O)C(C)(C)C(=O)C4(C)C)[C@H]31)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2CC(C)C
Basic Information
| ChEMBL ID | CHEMBL4071359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOQJRPMFGRXRRH-QQPRLVNJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
688.9
MW (Da)
7.92
ALogP
9
HBA
1
HBD
133.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.0 | 5.915 | 1000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1000.0 | nM | 6.0 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 | 28400231 |
| Plasmodium falciparum | IC50 | = | 1490.0 | nM | 5.83 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 | 28400231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28400231 | 10.1016/j.bmcl.2017.03.065 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine