Compound Detail
CHEMBL3037830
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C[C@H]1[C@@H](CCOCc2ccccc2COCC[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL3037830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRZDHISDPUJJGB-QDYPORCMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
727.0
MW (Da)
8.00
ALogP
10
HBA
0
HBD
92.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.89 | 8.715 | 1.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.3 | nM | 8.89 | In vitro antimalarial activity against Plasmodium falciparum HB3 by [3H]hypoxant... | 14971909 |
| Plasmodium falciparum | IC50 | = | 2.9 | nM | 8.54 | In vitro antimalarial activity against Plasmodium falciparum K1 by [3H]hypoxanth... | 14971909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14971909 | 10.1021/jm030974c | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine