Compound Detail
CHEMBL4640975
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Basic Information
| ChEMBL ID | CHEMBL4640975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAXAPRBXIXPQIC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
4.86
ALogP
6
HBA
1
HBD
63.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL4630814 | IC50 | 5.04 | 5.04 | 9010.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.43 | 4.43 | 37300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 9010.0 | nM | 5.04 | Inhibition of dog serum BChE using butrylthiocholine iodide as substrate by spec... | 32008906 |
| Acetylcholinesterase | IC50 | = | 37300.0 | nM | 4.43 | Inhibition of Electric eel AChE using acetylcholine iodide as substrate by spect... | 32008906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32008906 | 10.1016/j.bmcl.2020.126985 | Cholinesterase | 1 |
| 32008906 | 10.1016/j.bmcl.2020.126985 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine