Compound Detail
CHEMBL5556303
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O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL5556303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAUXJCQUVHIPEY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
4.63
ALogP
8
HBA
1
HBD
134.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.04 | 5.04 | 9040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 9040.0 | nM | 5.04 | 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