Compound Detail
CHEMBL2114303
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O=C1NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[P@]3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)CC1/C=C/Br
Basic Information
| ChEMBL ID | CHEMBL2114303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNJYJMLWACCWSM-XBKUWEFXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
579.3
MW (Da)
3.94
ALogP
8
HBA
2
HBD
123.6
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 3700.0 | nM | 5.43 | Inhibitory activity towards human butyrylcholinesterase | 15139762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139762 | 10.1021/jm031032a | Acetylcholinesterase | 1 |
| 15139762 | 10.1021/jm031032a | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine