Compound Detail
CHEMBL3093175
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COc1ccc(/C=C2\COc3cc(OCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3093175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJHSCOWKTJHWBT-ZZIIXHQDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
590.8
MW (Da)
8.61
ALogP
6
HBA
1
HBD
69.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.16 | 7.16 | 68.5 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 7.03 | 7.03 | 93.1 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.92 | 6.92 | 121.6 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.29 | 6.29 | 518.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 68.5 | nM | 7.16 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate pr... | 24128814 |
| Cholinesterase | IC50 | = | 93.1 | nM | 7.03 | Inhibition of horse serum BuChE using butylthiocholine chloride as substrate pre... | 24128814 |
| Acetylcholinesterase | IC50 | = | 121.6 | nM | 6.92 | Inhibition of human erythrocytic AChE using acetylthiocholine chloride as substr... | 24128814 |
| Amine oxidase [flavin-containing] B | IC50 | = | 518.0 | nM | 6.29 | 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