Compound Detail
CHEMBL509046
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C[C@@H]1OC[C@H]2[C@@H]3C[C@H]4N(CC[C@]45c4ccccc4N[C@H]25)/C(=C/C2=CN4CC[C@]56c7ccccc7N[C@H]5[C@H](CO)[C@H]2C[C@H]46)[C@@H]31
Basic Information
| ChEMBL ID | CHEMBL509046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFQSZFYKIRDVHI-PGARUWHJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
4.69
ALogP
6
HBA
3
HBD
60.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.28 | 5.145 | 5270.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 5270.0 | nM | 5.28 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCB1... | 12398531 |
| Plasmodium falciparum | IC50 | = | 9770.0 | nM | 5.01 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCA ... | 12398531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12398531 | 10.1021/np020070e | Plasmodium falciparum | 5 |
Data from ChEMBL 36 via Core Engine