Compound Detail
CHEMBL1935155
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COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C2CSCN2C12C(=O)Nc1ccc([N+](=O)[O-])cc12
Basic Information
| ChEMBL ID | CHEMBL1935155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWIDWVCTAPKWBY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
4.36
ALogP
8
HBA
1
HBD
111.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.5 | 5.5 | 3160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3160.0 | nM | 5.5 | Inhibition of electric eel AChE using acetylcholine as substrate measured every ... | 22142546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22142546 | 10.1016/j.bmcl.2011.10.087 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine