Compound Detail
CHEMBL3237455
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Cc1c2c(nn1-c1ccc(-c3nc4cc(Br)ccc4[nH]3)cc1)-c1ccccc1S(=O)(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL3237455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXEINIIWMUILEH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.4
MW (Da)
5.29
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.34
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.27 | 6.27 | 541.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 49.0 | nM | 7.31 | Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substra... | 24681070 |
| Unchecked | IC50 | = | 541.0 | nM | 6.27 | Inhibition of electric eel AChE type VI-S using acetylthiocholine iodide as subs... | 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