Compound Detail
CHEMBL3343927
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O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)[C@@H]1Cc2c([nH]c3ccccc23)CN1
Basic Information
| ChEMBL ID | CHEMBL3343927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBOYVYBBAFDIGX-NDEPHWFRSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
495.7
MW (Da)
5.40
ALogP
4
HBA
4
HBD
81.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.67 | 7.67 | 21.6 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.66 | 7.43 | 22.0 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 21.6 | nM | 7.67 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... | 25282654 |
| Acetylcholinesterase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of AChE (unknown origin) | 33528252 |
| Cholinesterase | IC50 | = | 39.8 | nM | 7.4 | Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate... | 25282654 |
| Acetylcholinesterase | IC50 | = | 63.2 | nM | 7.2 | Inhibition of human AChE using acetylthiocholine iodide as substrate incubated f... | 25282654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25282654 | 10.1016/j.bmc.2014.08.035 | Acetylcholinesterase | 3 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | No relevant target | 3 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Cholinesterase | 2 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Amyloid-beta precursor protein | 2 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | NON-PROTEIN TARGET | 2 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Unchecked | 1 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | ADMET | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | Acetylcholinesterase | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine