Compound Detail
CHEMBL4290401
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Basic Information
| ChEMBL ID | CHEMBL4290401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBFKJAVMNOHJDT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
3.57
ALogP
4
HBA
2
HBD
74.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.79 | 5.79 | 1640.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.28 | 4.28 | 52400.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.14 | 4.14 | 71600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1640.0 | nM | 5.79 | Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... | 30025348 |
| Amine oxidase [flavin-containing] A | IC50 | = | 52400.0 | nM | 4.28 | Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... | 30025348 |
| Amine oxidase [flavin-containing] B | IC50 | = | 71600.0 | nM | 4.14 | 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 | No relevant target | 2 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Polyunsaturated fatty acid 5-lipoxygenase | 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 | 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