Compound Detail
CHEMBL260079
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COc1cc(/C=C/C(=O)C(=Cc2ccc(O)cc2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL260079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNCPVSYJULULSS-YDWXAUTNSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
4.77
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.23
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DLD-1 CHEMBL614285 | IC50 | 5.39 | 5.39 | 4079.0 | 1 |
| Alpha-synuclein CHEMBL6152 | IC50 | 5.36 | 5.36 | 4390.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.27 | 5.25 | 5360.0 | 2 |
| No relevant target CHEMBL2362975 | IC50 | 5.2 | 5.2 | 6320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DLD-1 | IC50 | = | 4079.0 | nM | 5.39 | Cytotoxicity against human DLD1 cells by MTT assay | 28438541 |
| Alpha-synuclein | IC50 | = | 4390.0 | nM | 5.36 | Inhibition of alpha-Synuclein (unknown origin) aggregation incubated for 72 hrs ... | 37976808 |
| Plasmodium falciparum | IC50 | = | 5360.0 | nM | 5.27 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum MP14 | 18194869 |
| Plasmodium falciparum | IC50 | = | 5850.0 | nM | 5.23 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum FCK2 | 18194869 |
| No relevant target | IC50 | = | 6320.0 | nM | 5.2 | Antioxidant activity assessed as ABTS radical scavenging activity after 5 mins b... | 28438541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37976808 | 10.1016/j.bmc.2023.117529 | Alpha-synuclein | 12 |
| 28438541 | 10.1016/j.bmcl.2017.04.031 | No relevant target | 7 |
| 28438541 | 10.1016/j.bmcl.2017.04.031 | DLD-1 | 6 |
| 18194869 | 10.1016/j.bmc.2007.12.054 | Plasmodium falciparum | 4 |
| 28438541 | 10.1016/j.bmcl.2017.04.031 | Superoxide dismutase 1/2 | 1 |
Data from ChEMBL 36 via Core Engine