Compound Detail
CHEMBL3323068
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Basic Information
| ChEMBL ID | CHEMBL3323068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNXGHTSSGIZTSA-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
343.5
MW (Da)
3.23
ALogP
5
HBA
0
HBD
47.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.3 | 7.3 | 50.6 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 4.97 | 4.97 | 10739.9 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.92 | 4.92 | 12078.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 50.6 | nM | 7.3 | Inhibition of electric eel AChE | 25047936 |
| Acetylcholinesterase | IC50 | = | 50.58 | nM | 7.3 | Inhibition of electric eel AChE | 25047936 |
| Cholinesterase | IC50 | = | 10750.0 | nM | 4.97 | Inhibition of equine serum BChE | 25047936 |
| Cholinesterase | IC50 | = | 10739.89 | nM | 4.97 | Inhibition of equine serum BChE | 25047936 |
| Acetylcholinesterase | IC50 | = | 12078.14 | nM | 4.92 | Inhibition of human AChE | 25047936 |
| Acetylcholinesterase | IC50 | = | 12100.0 | nM | 4.92 | Inhibition of human AChE | 25047936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25047936 | 10.1016/j.bmc.2014.06.045 | Acetylcholinesterase | 4 |
| 25047936 | 10.1016/j.bmc.2014.06.045 | Cholinesterase | 2 |
| 25047936 | 10.1016/j.bmc.2014.06.045 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine