Compound Detail
CHEMBL4279488
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Basic Information
| ChEMBL ID | CHEMBL4279488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRMMNLDVKTUNCR-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
464.7
MW (Da)
6.06
ALogP
4
HBA
2
HBD
52.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.86 | 5.86 | 1380.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.61 | 5.61 | 2440.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.71 | 4.71 | 19560.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.31 | 4.31 | 48510.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.04 | 4.04 | 92100.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.02 | 4.02 | 95200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1380.0 | nM | 5.86 | Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... | 30096650 |
| Acetylcholinesterase | IC50 | = | 2440.0 | nM | 5.61 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate in... | 30096650 |
| Cholinesterase | IC50 | = | 19560.0 | nM | 4.71 | Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate inc... | 30096650 |
| Cholinesterase | IC50 | = | 48510.0 | nM | 4.31 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate in... | 30096650 |
| Amine oxidase [flavin-containing] B | IC50 | = | 92100.0 | nM | 4.04 | Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins fo... | 30096650 |
| Amine oxidase [flavin-containing] A | IC50 | = | 95200.0 | nM | 4.02 | Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins fo... | 30096650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30096650 | 10.1016/j.ejmech.2018.08.005 | No relevant target | 3 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Acetylcholinesterase | 2 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Cholinesterase | 2 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Unchecked | 1 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Amine oxidase [flavin-containing] A | 1 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine