Compound Detail
CHEMBL3221568
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Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
Basic Information
| ChEMBL ID | CHEMBL3221568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBJHCVZDXGBOFA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
654.3
MW (Da)
8.82
ALogP
5
HBA
4
HBD
95.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4780 | IC50 | 8.3 | 8.02 | 5.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4.97 | nM | 8.3 | Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as subst... | - |
| Acetylcholinesterase | IC50 | = | 18.3 | nM | 7.74 | 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