Compound Detail
CHEMBL4557745
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Basic Information
| ChEMBL ID | CHEMBL4557745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKKAMUQXVHRNQH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
4.76
ALogP
7
HBA
1
HBD
71.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.72 | 5.72 | 1910.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1910.0 | nM | 5.72 | Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substra... | 30765302 |
| Acetylcholinesterase | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... | 30765302 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30765302 | 10.1016/j.bmc.2018.12.030 | Cholinesterase | 1 |
| 30765302 | 10.1016/j.bmc.2018.12.030 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine