Compound Detail
CHEMBL3093180
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O=C1/C(=C/c2ccc(F)cc2)COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc21
Basic Information
| ChEMBL ID | CHEMBL3093180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEPKIBDCMASFAW-NJNXFGOHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
7.96
ALogP
5
HBA
1
HBD
60.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 7.36 | 7.36 | 44.2 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.15 | 7.15 | 70.1 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.98 | 6.98 | 105.3 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.96 | 5.96 | 1090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 44.2 | nM | 7.36 | Inhibition of horse serum BuChE using butylthiocholine chloride as substrate pre... | 24128814 |
| Acetylcholinesterase | IC50 | = | 70.1 | nM | 7.15 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate pr... | 24128814 |
| Acetylcholinesterase | IC50 | = | 105.3 | nM | 6.98 | Inhibition of human erythrocytic AChE using acetylthiocholine chloride as substr... | 24128814 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1090.0 | nM | 5.96 | Inhibition of human recombinant MAO-B using benzylamine as substrate preincubate... | 24128814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24128814 | 10.1016/j.bmc.2013.09.050 | Acetylcholinesterase | 2 |
| 24128814 | 10.1016/j.bmc.2013.09.050 | ADMET | 1 |
| 24128814 | 10.1016/j.bmc.2013.09.050 | Amine oxidase [flavin-containing] B | 1 |
| 24128814 | 10.1016/j.bmc.2013.09.050 | Amine oxidase [flavin-containing] A | 1 |
| 24128814 | 10.1016/j.bmc.2013.09.050 | Unchecked | 1 |
| 24128814 | 10.1016/j.bmc.2013.09.050 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine