Compound Detail
CHEMBL3093172
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COc1ccc(CC2COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3093172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPASMJLIZUECKG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
7.61
ALogP
6
HBA
1
HBD
69.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 7.56 | 7.56 | 27.4 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.04 | 7.04 | 91.7 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.96 | 5.96 | 1110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 27.4 | nM | 7.56 | Inhibition of horse serum BuChE using butylthiocholine chloride as substrate pre... | 24128814 |
| Acetylcholinesterase | IC50 | = | 91.7 | nM | 7.04 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate pr... | 24128814 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1110.0 | 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 | 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 |
| 24128814 | 10.1016/j.bmc.2013.09.050 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine