Compound Detail
CHEMBL4294609
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Basic Information
| ChEMBL ID | CHEMBL4294609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWLCFCJTFBZULK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
3.27
ALogP
4
HBA
3
HBD
85.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.0 | 5.0 | 9880.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.29 | 4.29 | 51300.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.22 | 4.22 | 59900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... | 30025348 |
| Cholinesterase | IC50 | = | 9880.0 | nM | 5.0 | Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated... | 30025348 |
| Amine oxidase [flavin-containing] A | IC50 | = | 51300.0 | nM | 4.29 | Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... | 30025348 |
| Amine oxidase [flavin-containing] B | IC50 | = | 59900.0 | nM | 4.22 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 30025348 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30025348 | 10.1016/j.ejmech.2018.07.026 | SH-SY5Y | 4 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | No relevant target | 2 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Cholinesterase | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Acetylcholinesterase | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Unchecked | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Amine oxidase [flavin-containing] A | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine