Compound Detail
CHEMBL4061108
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Basic Information
| ChEMBL ID | CHEMBL4061108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEHGZSHXRQPECM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
3.20
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 4.49 | 4.49 | 32400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as sub... | 29033232 |
| Acetylcholinesterase | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate in... | 29033232 |
| Amine oxidase [flavin-containing] B | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI inse... | 29033232 |
| Cholinesterase | IC50 | = | 12700.0 | nM | 4.9 | Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate i... | 29033232 |
| Butyrylcholinesterase | IC50 | = | 32400.0 | nM | 4.49 | Inhibition of rat serum BChE using butyrylthiocholine chloride as substrate incu... | 29033232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29033232 | 10.1016/j.bmcl.2017.09.055 | Acetylcholinesterase | 3 |
| 29033232 | 10.1016/j.bmcl.2017.09.055 | Cholinesterase | 2 |
| 29033232 | 10.1016/j.bmcl.2017.09.055 | Unchecked | 1 |
| 29033232 | 10.1016/j.bmcl.2017.09.055 | Butyrylcholinesterase | 1 |
| 29033232 | 10.1016/j.bmcl.2017.09.055 | Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) | 1 |
| 29033232 | 10.1016/j.bmcl.2017.09.055 | Amine oxidase [flavin-containing] B | 1 |
| 29033232 | 10.1016/j.bmcl.2017.09.055 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine