Compound Detail
CHEMBL4096862
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Basic Information
| ChEMBL ID | CHEMBL4096862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRPIPNGKVDWHTF-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4117218 |
| Active Moiety | CHEMBL4117218 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
348.5
MW (Da)
4.08
ALogP
3
HBA
0
HBD
29.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... | 28242549 |
| Cholinesterase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human serum BuChE using butylthiocholine chloride as substrate pre... | 28242549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28242549 | 10.1016/j.ejmech.2017.02.042 | No relevant target | 3 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Acetylcholinesterase | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Cholinesterase | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine