Compound Detail
CHEMBL94217
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CC(=O)Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL94217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HETGWKIEULGQGV-WLHGVMLRSA-N |
| Parent Compound | CHEMBL92736 |
| Active Moiety | CHEMBL92736 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
4.63
ALogP
4
HBA
1
HBD
58.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2.8 | nM | 8.55 | In vitro inhibition of Acetylcholinesterase from human erythrocytes | 7636841 |
| Cholinesterase | IC50 | = | 9000.0 | nM | 5.05 | In vitro inhibition of Butyrylcholinesterase from human erythrocytes | 7636841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7636841 | 10.1021/jm00015a002 | Acetylcholinesterase | 1 |
| 7636841 | 10.1021/jm00015a002 | Cholinesterase | 1 |
| 7636841 | 10.1021/jm00015a002 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine