Compound Detail
CHEMBL4781081
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Basic Information
| ChEMBL ID | CHEMBL4781081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKTRKOHDYGDICC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
4.15
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 6.26 | 6.26 | 555.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.14 | 5.14 | 7310.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.58 | 4.58 | 26100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 555.0 | nM | 6.26 | Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincuba... | 32380361 |
| Acetylcholinesterase | IC50 | = | 7310.0 | nM | 5.14 | Inhibition of human AChE using acetylthiocholine iodide as substrate preincubate... | 32380361 |
| Amine oxidase [flavin-containing] B | IC50 | = | 26100.0 | nM | 4.58 | Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infect... | 32380361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32380361 | 10.1016/j.ejmech.2020.112282 | Amine oxidase [flavin-containing] B | 3 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Acetylcholinesterase | 3 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Cholinesterase | 3 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Unchecked | 2 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | SH-SY5Y | 2 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | HepG2 | 1 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | ADMET | 1 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine