Compound Detail
CHEMBL4456222
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Basic Information
| ChEMBL ID | CHEMBL4456222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXCBXTMLACVLPO-CCEZHUSRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
5.51
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate in... | 31310916 |
| Amine oxidase [flavin-containing] B | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 31310916 |
| Acetylcholinesterase | IC50 | = | 16200.0 | nM | 4.79 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... | 31310916 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31310916 | 10.1016/j.ejmech.2019.07.021 | No relevant target | 9 |
| 31310916 | 10.1016/j.ejmech.2019.07.021 | PC-12 | 4 |
| 31310916 | 10.1016/j.ejmech.2019.07.021 | Cholinesterase | 4 |
| 31310916 | 10.1016/j.ejmech.2019.07.021 | Unchecked | 3 |
| 31310916 | 10.1016/j.ejmech.2019.07.021 | ADMET | 2 |
| 31310916 | 10.1016/j.ejmech.2019.07.021 | Mus musculus | 2 |
| 31310916 | 10.1016/j.ejmech.2019.07.021 | Acetylcholinesterase | 1 |
| 31310916 | 10.1016/j.ejmech.2019.07.021 | Amine oxidase [flavin-containing] A | 1 |
| 31310916 | 10.1016/j.ejmech.2019.07.021 | Amine oxidase [flavin-containing] B | 1 |
| 31310916 | 10.1016/j.ejmech.2019.07.021 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine