Compound Detail
CHEMBL4064413
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Basic Information
| ChEMBL ID | CHEMBL4064413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRZAJYHESYBYAU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4116441 |
| Active Moiety | CHEMBL4116441 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
3.00
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.32 | 5.32 | 4765.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 4765.0 | nM | 5.32 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 28613859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28613859 | 10.1021/acs.jmedchem.7b00702 | Acetylcholinesterase | 2 |
| 28613859 | 10.1021/acs.jmedchem.7b00702 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine