Compound Detail
CHEMBL3237459
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COc1ccc2[nH]c(-c3ccc(-n4nc5c(c4C)N(C)S(=O)(=O)c4ccccc4-5)cc3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL3237459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWSXQDQGHHBFOB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
4.54
ALogP
6
HBA
1
HBD
93.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.94 | 5.94 | 1140.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.16 | 5.16 | 6920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1140.0 | nM | 5.94 | Inhibition of electric eel AChE type VI-S using acetylthiocholine iodide as subs... | 24681070 |
| Cholinesterase | IC50 | = | 6920.0 | nM | 5.16 | Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substra... | 24681070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24681070 | 10.1016/j.ejmech.2014.03.035 | Unchecked | 1 |
| 24681070 | 10.1016/j.ejmech.2014.03.035 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine