Compound Detail
CHEMBL222752
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O=C1C(=O)N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc54)cc3)cc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL222752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGTUYARYUMRJAT-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
4.74
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.22 | 8.11 | 6.0 | 2 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 5.48 | 5.48 | 3280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 6.0 | nM | 8.22 | Inhibition of rabbit liver carboxylesterase expressed in sf21 cells | 17378546 |
| Liver carboxylesterase 1 | Ki | = | 8.0 | nM | 8.1 | Inhibition of human liver CE1 expressed in sf21 cells | 17378546 |
| Unchecked | Ki | = | 10.0 | nM | 8.0 | Inhibition of human intestinal carboxylesterase expressed in sf21 cells | 17378546 |
| Acetylcholinesterase | Ki | = | 3280.0 | nM | 5.48 | Inhibition of human AChE | 17378546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378546 | 10.1021/jm061471k | Unchecked | 2 |
| 17378546 | 10.1021/jm061471k | Cholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Liver carboxylesterase 1 | 1 |
| 17378546 | 10.1021/jm061471k | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine