Compound Detail
CHEMBL4579590
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Basic Information
| ChEMBL ID | CHEMBL4579590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDMMDHVJRHVVMQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
6.36
ALogP
1
HBA
2
HBD
36.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.58 | 5.58 | 2604.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of BChE (unknown origin) incubated for 10 mins by Ellman's method | 31708262 |
| Acetylcholinesterase | IC50 | = | 2604.0 | nM | 5.58 | Inhibition of AChE (unknown origin) by Ellman's method | 31708262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31708262 | 10.1016/j.bmcl.2019.126754 | Cholinesterase | 2 |
| 31708262 | 10.1016/j.bmcl.2019.126754 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine