Compound Detail
CHEMBL3093171
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COc1ccc(/C=C2\COc3cc(OCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)ccc3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3093171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQFRITYNDMDAOQ-HPNDGRJYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
625.2
MW (Da)
9.27
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 3 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.72 | 6.72 | 188.3 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.21 | 6.21 | 612.5 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.81 | 5.81 | 1560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 188.3 | nM | 6.72 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate pr... | 24128814 |
| Cholinesterase | IC50 | = | 612.5 | nM | 6.21 | Inhibition of horse serum BuChE using butylthiocholine chloride as substrate pre... | 24128814 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1560.0 | nM | 5.81 | 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 | 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 |
| 24128814 | 10.1016/j.bmc.2013.09.050 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine