Compound Detail
CHEMBL3127978
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Basic Information
| ChEMBL ID | CHEMBL3127978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDELJWNINDTYLI-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
467.7
MW (Da)
6.86
ALogP
4
HBA
1
HBD
29.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.08 | 7.08 | 84.0 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 6.07 | 6.07 | 849.2 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 83.95 | nM | 7.08 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 24530494 |
| Acetylcholinesterase | IC50 | = | 84.0 | nM | 7.08 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 24530494 |
| Cholinesterase | IC50 | = | 849.18 | nM | 6.07 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 24530494 |
| Cholinesterase | IC50 | = | 850.0 | nM | 6.07 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 24530494 |
| Amine oxidase [flavin-containing] B | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human recombinant MAO-B using tyramine as substrate preincubated f... | 24530494 |
| Amine oxidase [flavin-containing] A | IC50 | = | 100000.0 | nM | 4.0 | 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 | Amine oxidase [flavin-containing] B | 2 |
| 24530494 | 10.1016/j.ejmech.2013.12.028 | Amine oxidase [flavin-containing] A | 2 |
| 24530494 | 10.1016/j.ejmech.2013.12.028 | Unchecked | 2 |
| 24530494 | 10.1016/j.ejmech.2013.12.028 | Acetylcholinesterase | 2 |
| 24530494 | 10.1016/j.ejmech.2013.12.028 | Cholinesterase | 2 |
Data from ChEMBL 36 via Core Engine