Compound Detail
CHEMBL229000
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Basic Information
| ChEMBL ID | CHEMBL229000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOLJQOANRCUANC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
478.0
MW (Da)
6.55
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.55 | 4.55 | 28210.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.42 | 4.42 | 38400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 310.0 | nM | 6.51 | Inhibition of Electrophorus electricus AChE by Ellman's method | 17681794 |
| Unchecked | IC50 | = | 28210.0 | nM | 4.55 | Inhibition of beta amyloid protein 1-42 aggregation by thioflavin T assay | 17681794 |
| Cholinesterase | IC50 | = | 38400.0 | nM | 4.42 | Inhibition of human BChE by Ellman's method | 17681794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17681794 | 10.1016/j.bmc.2007.07.003 | Acetylcholinesterase | 3 |
| 17681794 | 10.1016/j.bmc.2007.07.003 | Unchecked | 2 |
| 17681794 | 10.1016/j.bmc.2007.07.003 | Cholinesterase | 1 |
| 17681794 | 10.1016/j.bmc.2007.07.003 | IMR-32 | 1 |
Data from ChEMBL 36 via Core Engine