Compound Detail
CHEMBL105742
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL105742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOOOOWOODBZUKX-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1179953 |
| Active Moiety | CHEMBL1179953 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
1
Known Names
Molecular Properties
284.4
MW (Da)
3.69
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
Ki 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 4.62 | 4.62 | 24200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human erythrocyte AChE after 5 mins by Ellman's method | 20138518 |
| Cholinesterase | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human plasma BChE after 5 mins by Ellman's method | 20138518 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 24200.0 | nM | 4.62 | Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated... | 12372503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 19477134 | 10.1016/j.bmc.2009.05.010 | Unchecked | 1 |
| 20138518 | 10.1016/j.bmcl.2010.01.034 | Acetylcholinesterase | 1 |
| 20138518 | 10.1016/j.bmcl.2010.01.034 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine