Compound Detail
CHEMBL363747
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Basic Information
| ChEMBL ID | CHEMBL363747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQIGECASJMDDMD-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
258.2
MW (Da)
2.37
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Ki 1 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 7.4 | 7.4 | 40.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 4.28 | 4.28 | 53000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 40.0 | nM | 7.4 | Concentration required to inhibit monoamine oxidase activity by 50% | 15482934 |
| Amine oxidase [flavin-containing] A | IC50 | = | 40.0 | nM | 7.4 | Inhibition of MAO-A (unknown origin) | 29763806 |
| Amine oxidase [flavin-containing] B | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of MAO-B (unknown origin) | 29763806 |
| Acetylcholinesterase | Ki | = | 53000.0 | nM | 4.28 | Inhibition of AChE (unknown origin) assessed as inhibition constant | 29763806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15482934 | 10.1016/j.bmcl.2004.08.066 | Amine oxidase [flavin-containing] A | 1 |
| 29128163 | 10.1016/j.bmc.2017.10.043 | L6 | 1 |
| 29763806 | 10.1016/j.ejmech.2018.05.004 | Amine oxidase [flavin-containing] A | 1 |
| 29763806 | 10.1016/j.ejmech.2018.05.004 | Amine oxidase [flavin-containing] B | 1 |
| 29763806 | 10.1016/j.ejmech.2018.05.004 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine