Compound Detail
CHEMBL3093169
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COc1cc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3093169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEYSKBUXJHEJRR-LHLOQNFPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
7.85
ALogP
8
HBA
1
HBD
88.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.97 | 6.97 | 106.1 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.96 | 6.96 | 108.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 106.1 | nM | 6.97 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate pr... | 24128814 |
| Cholinesterase | IC50 | = | 108.8 | nM | 6.96 | Inhibition of horse serum BuChE using butylthiocholine chloride as substrate pre... | 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