Compound Detail
CHEMBL4097284
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Basic Information
| ChEMBL ID | CHEMBL4097284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTNIRCZBRPWNML-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4116471 |
| Active Moiety | CHEMBL4116471 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
347.5
MW (Da)
4.69
ALogP
2
HBA
0
HBD
16.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... | 28242549 |
| Cholinesterase | IC50 | = | 1300.0 | nM | 5.89 | 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