Compound Detail
CHEMBL544637
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Basic Information
| ChEMBL ID | CHEMBL544637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APSIZDLAGCFKAI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193261 |
| Active Moiety | CHEMBL1193261 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
1.95
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.97 | 5.97 | 1070.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | IC50 | = | 950.0 | nM | 6.02 | In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; ... | 12431053 |
| Acetylcholinesterase | IC50 | = | 1070.0 | nM | 5.97 | In vitro inhibitory concentration against purified Acetylcholinesterase of human... | 12431053 |
| Amine oxidase [flavin-containing] A | IC50 | = | 50000.0 | nM | 4.3 | In vitro inhibitory concentration against Monoamine oxidase A of rat brain homog... | 12431053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12431053 | 10.1021/jm020120c | Acetylcholinesterase | 1 |
| 12431053 | 10.1021/jm020120c | Butyrylcholinesterase | 1 |
| 12431053 | 10.1021/jm020120c | Amine oxidase [flavin-containing] A | 1 |
| 12431053 | 10.1021/jm020120c | Amine oxidase [flavin-containing] B | 1 |
| 12431053 | 10.1021/jm020120c | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine