Compound Detail
CHEMBL2158116
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Basic Information
| ChEMBL ID | CHEMBL2158116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZPIPOFIRSDONX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
6.00
ALogP
6
HBA
2
HBD
70.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 10.35 | 10.35 | 0.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.98 | 6.98 | 104.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.04467 | nM | 10.35 | Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate inc... | 23000296 |
| Acetylcholinesterase | IC50 | = | 104.71 | nM | 6.98 | Inhibition of electric eel AChE using acetylthiocholine chloride substrate incub... | 23000296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23000296 | 10.1016/j.bmc.2012.08.040 | Unchecked | 2 |
| 23000296 | 10.1016/j.bmc.2012.08.040 | Cholinesterase | 1 |
| 23000296 | 10.1016/j.bmc.2012.08.040 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine