Compound Detail
CHEMBL3338394
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Basic Information
| ChEMBL ID | CHEMBL3338394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRBCHFHGWACYAH-JOCHJYFZSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
4.81
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Ki 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 2.71 | nM | 8.57 | Inhibition of recombinant human BChE at 50 nM by stopped flow apparatus method | 25226236 |
| Cholinesterase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of recombinant human BChE by Ellman method | 25226236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25226236 | 10.1021/jm501195e | Cholinesterase | 2 |
| 25226236 | 10.1021/jm501195e | Acetylcholinesterase | 1 |
| 25226236 | 10.1021/jm501195e | Amyloid-beta precursor protein | 1 |
| 25226236 | 10.1021/jm501195e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine