Compound Detail
CHEMBL454592
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COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL454592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRLFUIXSXUASEX-RZTYQLBFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.81
ALogP
8
HBA
0
HBD
73.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.21 | 6.21 | 616.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.77 | 4.77 | 16820.0 | 1 |
| BV-2 CHEMBL614781 | IC50 | 4.54 | 4.54 | 28600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 616.0 | nM | 6.21 | Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as s... | 32239935 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 16820.0 | nM | 4.77 | Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP... | 24224843 |
| BV-2 | IC50 | = | 28600.0 | nM | 4.54 | Inhibition of NO production in LPS-stimulated mouse BV2 cells assessed as nitrit... | 19110419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24224843 | 10.1021/np400533h | 3T3-L1 | 2 |
| 32239935 | 10.1021/acs.jnatprod.9b00759 | Acetylcholinesterase | 2 |
| 12141878 | 10.1021/np020042w | Unchecked | 1 |
| 19110419 | 10.1016/j.bmcl.2008.11.103 | BV-2 | 1 |
| 24224843 | 10.1021/np400533h | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine