Compound Detail
CHEMBL5200035
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COc1ccc(-c2cc3c(ccc4c(/C=C/c5cc(OC)cc(OC)c5)cc(=O)oc43)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL5200035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIMIRHMROLJATG-SNAWJCMRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
6.40
ALogP
6
HBA
0
HBD
71.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Cytochrome c oxidase subunit 2 CHEMBL6174 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of AChE (unknown origin) incubated for 30 mins by Ellman's method | 35276424 |
| Cholinesterase | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of BChE (unknown origin) incubated for 30 mins by Ellman's method | 35276424 |
| Cytochrome c oxidase subunit 2 | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of cox-2 (unknown origin) incubated for 5 mins by 96-well plate metho... | 35276424 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 13900.0 | nM | 4.86 | Inhibition of human LOX-5 in presence of LOX substrate solution incubated for 10... | 35276424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35276424 | 10.1016/j.ejmech.2022.114242 | Acetylcholinesterase | 1 |
| 35276424 | 10.1016/j.ejmech.2022.114242 | Cholinesterase | 1 |
| 35276424 | 10.1016/j.ejmech.2022.114242 | Cytochrome c oxidase subunit 2 | 1 |
| 35276424 | 10.1016/j.ejmech.2022.114242 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine