Compound Detail
CHEMBL430886
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Basic Information
| ChEMBL ID | CHEMBL430886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCBQYFFDMCXGIU-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1185740 |
| Active Moiety | CHEMBL1185740 |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
1
Known Names
Molecular Properties
312.5
MW (Da)
4.47
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.7
IC50 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 7.7 | 7.61 | 20.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 20.0 | nM | 7.7 | Inhibition of human erythrocyte AChE after 5 mins by noncompetitive Lineweaver-B... | 20138518 |
| Acetylcholinesterase | Ki | = | 30.0 | nM | 7.52 | Inhibition of human erythrocyte AChE after 5 mins by noncompetitive Lineweaver-B... | 20138518 |
| Acetylcholinesterase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human erythrocyte AChE after 5 mins by Ellman's method | 20138518 |
| Cholinesterase | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of human plasma BChE after 5 mins by Ellman's method | 20138518 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 14000.0 | nM | 4.85 | Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated... | 12372503 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 57000.0 | nM | 4.24 | Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its a... | 12372503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20138518 | 10.1016/j.bmcl.2010.01.034 | Acetylcholinesterase | 3 |
| 12372503 | 10.1016/s0960-894x(02)00687-x | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 12372503 | 10.1016/s0960-894x(02)00687-x | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 20138518 | 10.1016/j.bmcl.2010.01.034 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine