Compound Detail
CHEMBL4749763
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Basic Information
| ChEMBL ID | CHEMBL4749763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMXRNHMETNSBBP-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
2.65
ALogP
9
HBA
0
HBD
100.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.23
Ki 1 meas. best 10.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 10.38 | 10.38 | 0.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 0.04167 | nM | 10.38 | Mixed type inhibition of electric eel AChE assessed as inhibition constant using... | 32781220 |
| Acetylcholinesterase | IC50 | = | 59.0 | nM | 7.23 | Inhibition of electric eel AChE by Ellman's method | 32781220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32781220 | 10.1016/j.bmcl.2020.127477 | No relevant target | 5 |
| 32781220 | 10.1016/j.bmcl.2020.127477 | Acetylcholinesterase | 4 |
| 32781220 | 10.1016/j.bmcl.2020.127477 | Cholinesterase | 2 |
| 32781220 | 10.1016/j.bmcl.2020.127477 | DNA | 2 |
| 32781220 | 10.1016/j.bmcl.2020.127477 | Amyloid-beta precursor protein | 1 |
| 32781220 | 10.1016/j.bmcl.2020.127477 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine