Compound Detail
CHEMBL4548293
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COc1cc2c(cc1O)C(Cc1ccc(O)c(Oc3cc(CC4c5cc(O)c(OC)cc5CCN4C)ccc3OC)c1)N(C)CC2
Basic Information
| ChEMBL ID | CHEMBL4548293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDAADIWFPFZNRU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
626.8
MW (Da)
6.16
ALogP
9
HBA
3
HBD
104.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.18 | 4.18 | 66000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured ... | 30701972 |
| Acetylcholinesterase | IC50 | = | 66000.0 | nM | 4.18 | Inhibition of human AChE using acetylthiocholine iodide as substrate measured fo... | 30701972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Unchecked | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Cholinesterase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Acetylcholinesterase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Prolyl endopeptidase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Glycogen synthase kinase-3 beta | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine