Compound Detail
CHEMBL3221293
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Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
Basic Information
| ChEMBL ID | CHEMBL3221293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJXPEKXGZUMZGA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
584.2
MW (Da)
6.87
ALogP
5
HBA
4
HBD
95.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4780 | IC50 | 7.05 | 6.93 | 89.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 89.4 | nM | 7.05 | Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as subst... | - |
| Acetylcholinesterase | IC50 | = | 156.0 | nM | 6.81 | Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as subst... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C0MD00256A | Acetylcholinesterase | 2 |
Data from ChEMBL 36 via Core Engine