Compound Detail
CHEMBL502592
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COc1cc2ccnc3c2cc1Oc1cc(ccc1O)C[C@H]1c2c(cc(OC)c(c2O)OCc2ccc(cc2)C3)CCN1C
Basic Information
| ChEMBL ID | CHEMBL502592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDQUPOMQSBZZHW-NDEPHWFRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
590.7
MW (Da)
6.71
ALogP
8
HBA
2
HBD
93.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.23 | 7.095 | 59.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 59.0 | nM | 7.23 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 9917283 |
| Plasmodium falciparum | IC50 | = | 110.0 | nM | 6.96 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 i... | 9917283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9917283 | 10.1021/np980144f | Plasmodium falciparum | 2 |
| 9917283 | 10.1021/np980144f | Unchecked | 2 |
| 9917283 | 10.1021/np980144f | KB | 1 |
Data from ChEMBL 36 via Core Engine