Compound Detail
CHEMBL3127976
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Basic Information
| ChEMBL ID | CHEMBL3127976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRSNPHJETKIVDS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
4.74
ALogP
4
HBA
1
HBD
37.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.37 | 5.37 | 4260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 240.0 | nM | 6.62 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 24530494 |
| Amine oxidase [flavin-containing] A | IC50 | = | 4260.0 | nM | 5.37 | 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 | Cholinesterase | 1 |
| 24530494 | 10.1016/j.ejmech.2013.12.028 | Amine oxidase [flavin-containing] A | 1 |
| 24530494 | 10.1016/j.ejmech.2013.12.028 | Acetylcholinesterase | 1 |
| - | 10.6019/CHEMBL4513135 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513135 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513135 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513135 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513135 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513135 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513135 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine