Compound Detail
CHEMBL3093173
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COc1ccc(/C=C2\COc3cc(OCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3093173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKUMQRLMZICTHQ-NJNXFGOHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
7.44
ALogP
6
HBA
1
HBD
69.7
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 7.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 7.63 | 7.63 | 23.6 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.11 | 7.11 | 78.3 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.94 | 5.94 | 1160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 23.6 | nM | 7.63 | Inhibition of horse serum BuChE using butylthiocholine chloride as substrate pre... | 24128814 |
| Acetylcholinesterase | IC50 | = | 78.3 | nM | 7.11 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate pr... | 24128814 |
| Acetylcholinesterase | IC50 | = | 98.0 | nM | 7.01 | Inhibition of human erythrocytic AChE using acetylthiocholine chloride as substr... | 24128814 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1160.0 | nM | 5.94 | 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 | 3 |
| 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