Compound Detail
CHEMBL3216422
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COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3216422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVIRGKXMHJJYBZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1186058 |
| Active Moiety | CHEMBL1186058 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.1
MW (Da)
6.35
ALogP
6
HBA
1
HBD
63.7
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4768 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.87 | 6.87 | 136.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.57 | nM | 9.24 | Inhibition of bovine erythrocyte AChE by Ellman's assay | 18517184 |
| Acetylcholinesterase | IC50 | = | 0.67 | nM | 9.17 | Inhibition of human erythrocyte AChE by Ellman's assay | 18517184 |
| Cholinesterase | IC50 | = | 136.0 | nM | 6.87 | Inhibition of human serum BChE by Ellman's assay | 18517184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18517184 | 10.1021/jm8001313 | Acetylcholinesterase | 4 |
| 18517184 | 10.1021/jm8001313 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine