Compound Detail
CHEMBL4559942
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COc1cc(/C=C/c2ccc3c(c2)[C@H](c2cc(OC)cc(OC)c2)[C@@H](c2ccc(O)cc2)O3)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL4559942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWAPPSRYPVADPA-VQSWOHBPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
6.86
ALogP
6
HBA
1
HBD
66.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 11700.0 | nM | 4.93 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pret... | 31350127 |
| RAW264.7 | IC50 | = | 24000.0 | nM | 4.62 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS/... | 31350127 |
| MCF-10A | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against human MCF-10A cells after 3 days by microplate reader analy... | 32705864 |
| HepG2 | IC50 | = | 29000.0 | nM | 4.54 | Cytotoxicity against human HepG2 cells after 3 days by microplate reader analysi... | 32705864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31350127 | 10.1016/j.bmcl.2019.07.026 | Acetylcholinesterase | 2 |
| 31350127 | 10.1016/j.bmcl.2019.07.026 | RAW264.7 | 2 |
| 32705864 | 10.1021/acs.jnatprod.0c00071 | Staphylococcus aureus | 2 |
| 31350127 | 10.1016/j.bmcl.2019.07.026 | PC-12 | 1 |
| 32705864 | 10.1021/acs.jnatprod.0c00071 | MCF-10A | 1 |
| 32705864 | 10.1021/acs.jnatprod.0c00071 | HepG2 | 1 |
| 32705864 | 10.1021/acs.jnatprod.0c00071 | Pseudomonas aeruginosa | 1 |
| 32705864 | 10.1021/acs.jnatprod.0c00071 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine