Compound Detail
CHEMBL449467
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Basic Information
| ChEMBL ID | CHEMBL449467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCSRPMHQFUUQRZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
608.9
MW (Da)
5.84
ALogP
6
HBA
0
HBD
65.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.8 | 7.8 | 15.9 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.68 | 5.68 | 2090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 15.9 | nM | 7.8 | Inhibition of human recombinant AChE by Ellman's assay | 18954037 |
| Cholinesterase | IC50 | = | 2090.0 | nM | 5.68 | Inhibition of human serum BChE by Ellman's assay | 18954037 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18954037 | 10.1021/jm8009684 | Acetylcholinesterase | 2 |
| 18954037 | 10.1021/jm8009684 | Amyloid-beta precursor protein | 1 |
| 18954037 | 10.1021/jm8009684 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine