Compound Detail
CHEMBL1172913
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Basic Information
| ChEMBL ID | CHEMBL1172913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRXMYBTYTZBCPY-LCOAMIHASA-N |
| Parent Compound | CHEMBL1200225 |
| Active Moiety | CHEMBL1200225 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
4.12
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.84 | 7.84 | 14.6 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 14.6 | nM | 7.84 | Inhibition of human whole RBC AChE pretreated for 30 mins by Ellman technique | 20627738 |
| Cholinesterase | IC50 | = | 140.0 | nM | 6.85 | Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique | 20627738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20627738 | 10.1016/j.bmc.2010.05.022 | Acetylcholinesterase | 1 |
| 20627738 | 10.1016/j.bmc.2010.05.022 | Cholinesterase | 1 |
| 20627738 | 10.1016/j.bmc.2010.05.022 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine