Compound Detail
CHEMBL3338962
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Basic Information
| ChEMBL ID | CHEMBL3338962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIXIAQAMBULAKN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
2.61
ALogP
8
HBA
0
HBD
99.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.96 | 5.96 | 1090.0 | 1 |
| NCI-H157 CHEMBL614783 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.74 | 4.74 | 18300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1090.0 | nM | 5.96 | Inhibition of human BChE by Ellman's method | 25257911 |
| NCI-H157 | IC50 | = | 1420.0 | nM | 5.85 | Cytotoxicity against human NCI-H157 cells by sulforhodamine B assay | 25257911 |
| Acetylcholinesterase | IC50 | = | 18300.0 | nM | 4.74 | Inhibition of electric eel AChE by Ellman's method | 25257911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25257911 | 10.1016/j.bmc.2014.08.026 | Cholinesterase | 2 |
| 25257911 | 10.1016/j.bmc.2014.08.026 | Acetylcholinesterase | 1 |
| 25257911 | 10.1016/j.bmc.2014.08.026 | NCI-H157 | 1 |
| 25257911 | 10.1016/j.bmc.2014.08.026 | Vero | 1 |
Data from ChEMBL 36 via Core Engine