Compound Detail
CHEMBL5185696
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CCN(CC)Cc1ccccc1CNC(=O)c1cc(NC(=O)c2ccc(F)cc2)cc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL5185696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUALUQRNPAZLGV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
4.76
ALogP
5
HBA
2
HBD
104.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.98 | 8.98 | 1.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 8.9 | 8.9 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1.04 | nM | 8.98 | Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine io... | 35969197 |
| Cholinesterase | IC50 | = | 1.27 | nM | 8.9 | Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiochol... | 35969197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35969197 | 10.1021/acs.jmedchem.2c00944 | BV-2 | 2 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | Cholinesterase | 2 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | HT-22 | 2 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | PC-12 | 2 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | SH-SY5Y | 2 |
| 35969197 | 10.1021/acs.jmedchem.2c00944 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine