Compound Detail
CHEMBL363588
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CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)OC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
Basic Information
| ChEMBL ID | CHEMBL363588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPPSWJWBTQDKEJ-OVVQPSECSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
632.8
MW (Da)
6.55
ALogP
9
HBA
1
HBD
104.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.01 | 5.01 | 9810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 9810.0 | nM | 5.01 | Inhibition of recombinant human AChE | 15974596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15974596 | 10.1021/jm049515h | Acetylcholinesterase | 2 |
| 15974596 | 10.1021/jm049515h | Cholinesterase | 1 |
| 15974596 | 10.1021/jm049515h | Cholinesterases; ACHE & BCHE | 1 |
| 15974596 | 10.1021/jm049515h | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine