Compound Detail
CHEMBL5532046
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O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5532046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEOZRFDAUSXADE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
4.65
ALogP
6
HBA
1
HBD
91.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.2 | 5.2 | 6270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 6270.0 | nM | 5.2 | Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by E... | 38704944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38704944 | 10.1016/j.ejmech.2024.116463 | Cholinesterase | 2 |
| 38704944 | 10.1016/j.ejmech.2024.116463 | Unchecked | 1 |
| 38704944 | 10.1016/j.ejmech.2024.116463 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine