Compound Detail
CHEMBL1643944
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Basic Information
| ChEMBL ID | CHEMBL1643944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYGJYGBJMGYQGR-UHFFFAOYSA-L |
| Parent Compound | CHEMBL157611 |
| Active Moiety | CHEMBL157611 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
398.6
MW (Da)
6.39
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-6 CHEMBL4747 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis | 21236521 |
| Neuronal acetylcholine receptor subunit alpha-6 | IC50 | = | 70.0 | nM | 7.16 | Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of ni... | 21147530 |
| Cholinesterase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis | 21236521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21147530 | 10.1016/j.bmcl.2010.11.070 | Neuronal acetylcholine receptor subunit alpha-6 | 3 |
| 21236521 | 10.1016/j.ejmech.2010.12.011 | Acetylcholinesterase | 1 |
| 21236521 | 10.1016/j.ejmech.2010.12.011 | Cholinesterase | 1 |
| 21236521 | 10.1016/j.ejmech.2010.12.011 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine