Compound Detail
CHEMBL258739
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COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(F)cc3)n2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL258739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEXZSZUSUNCRTE-LQIBPGRFSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
5.78
ALogP
6
HBA
2
HBD
76.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.68 | 5.65 | 2100.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.97 | 4.72 | 10800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2100.0 | nM | 5.68 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum MP14 | 18194869 |
| Plasmodium falciparum | IC50 | = | 2420.0 | nM | 5.62 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum FCK2 | 18194869 |
| Unchecked | IC50 | = | 10800.0 | nM | 4.97 | Cytotoxicity against human K562/4 cells assessed as reduction in cell viability ... | 32403017 |
| Unchecked | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of goat brain tubulin polymerization assessed as turbidity by UV spec... | 21830815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18194869 | 10.1016/j.bmc.2007.12.054 | Plasmodium falciparum | 4 |
| 32403017 | 10.1016/j.ejmech.2020.112331 | Unchecked | 2 |
| 21830815 | 10.1021/jm2004046 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine