Compound Detail
CHEMBL4857100
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Basic Information
| ChEMBL ID | CHEMBL4857100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYCRRTXHUITUKR-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
4.87
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Kd 1 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Kd | 8.28 | 8.28 | 5.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine... | 33570950 |
| Acetylcholinesterase | Kd | = | 5.23 | nM | 8.28 | Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed ... | 33570950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Acetylcholinesterase | 4 |
Data from ChEMBL 36 via Core Engine