Compound Detail
CHEMBL3093794
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Basic Information
| ChEMBL ID | CHEMBL3093794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTMWMYYKCLFCAD-UHFFFAOYSA-L |
| Parent Compound | CHEMBL3140002 |
| Active Moiety | CHEMBL3140002 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
306.4
MW (Da)
4.07
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human recombinant AChE after 5 mins by Ellman's method | 24220173 |
| Cholinesterase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human plasmatic BChE after 5 mins by Ellman's method | 24220173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24220173 | 10.1016/j.bmcl.2013.10.043 | Cholinesterases; ACHE & BCHE | 1 |
| 24220173 | 10.1016/j.bmcl.2013.10.043 | Cholinesterase | 1 |
| 24220173 | 10.1016/j.bmcl.2013.10.043 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine