Compound Detail
CHEMBL2021938
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Basic Information
| ChEMBL ID | CHEMBL2021938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHGSZJZALQWADH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL45069 |
| Active Moiety | CHEMBL45069 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
290.4
MW (Da)
3.47
ALogP
2
HBA
2
HBD
37.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 22.0 | nM | 7.66 | Inhibition of mitochondrial MAO-B in rat liver homogenates using [14C]-phenyleth... | 22503231 |
| Amine oxidase [flavin-containing] A | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of mitochondrial MAO-A in rat liver homogenates using [14C]-(5-hydrox... | 22503231 |
| Butyrylcholinesterase | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate aft... | 22503231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Unchecked | 2 |
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Acetylcholinesterase | 1 |
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Butyrylcholinesterase | 1 |
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Amine oxidase [flavin-containing] A | 1 |
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine