Compound Detail
CHEMBL3945723
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Basic Information
| ChEMBL ID | CHEMBL3945723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DATLCQIAVKGFHT-JAGDBARYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
7.91
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.29
IC50 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.29 | 5.58 | 516.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.74 | 4.74 | 18100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 516.0 | nM | 6.29 | Neuroprotective activity against okadaic acid-induced tau phosphorylation-mediat... | 27376495 |
| NON-PROTEIN TARGET | EC50 | = | 13600.0 | nM | 4.87 | Neuroprotective activity against oligomycine/rotenone-induced oxidative stress-m... | 27376495 |
| Acetylcholinesterase | IC50 | = | 18100.0 | nM | 4.74 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 27376495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27376495 | 10.1016/j.ejmech.2016.06.036 | NON-PROTEIN TARGET | 4 |
| 27376495 | 10.1016/j.ejmech.2016.06.036 | SH-SY5Y | 1 |
| 27376495 | 10.1016/j.ejmech.2016.06.036 | Acetylcholinesterase | 1 |
| 27376495 | 10.1016/j.ejmech.2016.06.036 | Cholinesterase | 1 |
| 27376495 | 10.1016/j.ejmech.2016.06.036 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine