Compound Detail
CHEMBL3127966
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Basic Information
| ChEMBL ID | CHEMBL3127966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIMCXESHZUNKQO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
5.08
ALogP
5
HBA
0
HBD
29.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 24530494 |
| Cholinesterase | IC50 | = | 790.0 | nM | 6.1 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 24530494 |
| Amine oxidase [flavin-containing] A | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of human recombinant MAO-A using tyramine as substrate preincubated f... | 24530494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24530494 | 10.1016/j.ejmech.2013.12.028 | Unchecked | 2 |
| 24530494 | 10.1016/j.ejmech.2013.12.028 | Amine oxidase [flavin-containing] B | 1 |
| 24530494 | 10.1016/j.ejmech.2013.12.028 | Amine oxidase [flavin-containing] A | 1 |
| 24530494 | 10.1016/j.ejmech.2013.12.028 | Cholinesterase | 1 |
| 24530494 | 10.1016/j.ejmech.2013.12.028 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine