Compound Detail
CHEMBL4589486
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COC(=O)/C=C/c1ccc(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4589486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCPAAPVGRBCVRC-CSKARUKUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
2.55
ALogP
8
HBA
1
HBD
98.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.35 | 4.35 | 44730.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.04 | 4.04 | 90860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 44730.0 | nM | 4.35 | Inhibition of electric eel AChE preincubated for 6 mins followed by addition of ... | 27426301 |
| Cholinesterase | IC50 | = | 90860.0 | nM | 4.04 | Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of... | 27426301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27426301 | 10.1016/j.bmcl.2016.07.017 | Cholinesterase | 1 |
| 27426301 | 10.1016/j.bmcl.2016.07.017 | Acetylcholinesterase | 1 |
| 27426301 | 10.1016/j.bmcl.2016.07.017 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine