Compound Detail
CHEMBL4591636
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Basic Information
| ChEMBL ID | CHEMBL4591636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEPYXEMBDAEDMH-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
5.70
ALogP
4
HBA
1
HBD
40.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
Ki 2 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 4.45 | 4.45 | 35300.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 4.17 | 4.17 | 66800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human BChE | 31401465 |
| Acetylcholinesterase | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human AChE | 31401465 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 35300.0 | nM | 4.45 | Inhibition of alpha4beta2 nAChR (unknown origin) | 31401465 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 66800.0 | nM | 4.17 | Inhibition of alpha7 nAChR (unknown origin) | 31401465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Acetylcholinesterase | 1 |
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Amyloid-beta precursor protein | 1 |
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine