Compound Detail
CHEMBL2018200
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C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c12
Basic Information
| ChEMBL ID | CHEMBL2018200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTPTUGBUKRVHOX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
2.87
ALogP
6
HBA
2
HBD
128.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 12300.0 | nM | 4.91 | Inhibition of electric eel AChE by Ellman's method | 22472693 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22472693 | 10.1016/j.bmcl.2012.03.046 | Acetylcholinesterase | 1 |
| 22472693 | 10.1016/j.bmcl.2012.03.046 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine