Compound Detail
CHEMBL2332531
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O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
Basic Information
| ChEMBL ID | CHEMBL2332531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJVOIVPCWUJLKZ-AVGIRGRJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
736.7
MW (Da)
6.21
ALogP
6
HBA
2
HBD
102.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.16 | 5.16 | 6960.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.03 | 5.03 | 9450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 6960.0 | nM | 5.16 | Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by ... | 23454132 |
| Cholinesterase | IC50 | = | 9450.0 | nM | 5.03 | Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate b... | 23454132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23454132 | 10.1016/j.bmc.2013.01.066 | Unchecked | 2 |
| 23454132 | 10.1016/j.bmc.2013.01.066 | Cholinesterase | 1 |
| 23454132 | 10.1016/j.bmc.2013.01.066 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine