Compound Detail
CHEMBL575802
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COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(CCCCCCc1cn(CCNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)nn1)CC2
Basic Information
| ChEMBL ID | CHEMBL575802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMVDTWJIMOFUSQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
776.4
MW (Da)
9.26
ALogP
10
HBA
1
HBD
120.5
PSA (Ų)
0.05
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3.95 | nM | 8.4 | Inhibition of human recombinant AChE in erythrocytes by Ellman's assay | 19473849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19473849 | 10.1016/j.bmc.2009.05.005 | Unchecked | 1 |
| 19473849 | 10.1016/j.bmc.2009.05.005 | Acetylcholinesterase | 1 |
| 19473849 | 10.1016/j.bmc.2009.05.005 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine