Compound Detail
CHEMBL477141
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C[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc([N+](C)(C)C)c2)c1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL477141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNQQOIZVYPGQJL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1186766 |
| Active Moiety | CHEMBL1186766 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
3.73
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4768 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.15 | 6.15 | 715.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.17 | nM | 9.77 | Inhibition of bovine AChE by Ellman's method | 18585045 |
| Cholinesterase | IC50 | = | 715.0 | nM | 6.15 | Inhibition of equine BChE by Ellman's method | 18585045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18585045 | 10.1016/j.bmc.2008.06.022 | Acetylcholinesterase | 1 |
| 18585045 | 10.1016/j.bmc.2008.06.022 | Cholinesterase | 1 |
| 18585045 | 10.1016/j.bmc.2008.06.022 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine