Compound Detail
CHEMBL93936
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Basic Information
| ChEMBL ID | CHEMBL93936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCWFCWIJNXZDKN-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
4.51
ALogP
5
HBA
0
HBD
41.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.1
Ki 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.1 | 9.1 | 0.8 | 4 |
| Acetylcholinesterase CHEMBL220 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.7998 | nM | 9.1 | Inhibition against Acetylcholinesterase (AChE) | 8558505 |
| Acetylcholinesterase | IC50 | = | 0.8 | nM | 9.1 | Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from hu... | 8064800 |
| Acetylcholinesterase | IC50 | = | 0.8 | nM | 9.1 | Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay | 15481986 |
| Acetylcholinesterase | IC50 | = | 0.8 | nM | 9.1 | Inhibition of AChE | 20053484 |
| Acetylcholinesterase | Ki | = | 0.7943 | nM | 9.1 | Binding affinity towards Acetylcholinesterase | 15481986 |
| Butyrylcholinesterase | IC50 | = | 4700.0 | nM | 5.33 | Compound was evaluated for the in vitro inhibition of the Butyrylcholinesterase ... | 8064800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15481986 | 10.1021/jm049695v | Acetylcholinesterase | 2 |
| 8558505 | 10.1021/jm950704x | Acetylcholinesterase | 1 |
| 8064800 | 10.1021/jm00043a012 | Acetylcholinesterase | 1 |
| 8064800 | 10.1021/jm00043a012 | Butyrylcholinesterase | 1 |
| 8064800 | 10.1021/jm00043a012 | Cholinesterases; ACHE & BCHE | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine