Compound Detail
CHEMBL513236
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Basic Information
| ChEMBL ID | CHEMBL513236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDCJYQBTRRZJDX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
4.58
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.43 | 5.43 | 3710.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3710.0 | nM | 5.43 | Inhibition of human recombinant AChE by Ellman's method | 18396354 |
| Cholinesterase | IC50 | = | 16200.0 | nM | 4.79 | Inhibition of human serum BChE by Ellman's method | 18396354 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18396354 | 10.1016/j.ejmech.2008.02.035 | Acetylcholinesterase | 1 |
| 18396354 | 10.1016/j.ejmech.2008.02.035 | Cholinesterase | 1 |
| 18396354 | 10.1016/j.ejmech.2008.02.035 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine