Compound Detail
CHEMBL1222025
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O=C(O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1222025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCGOUZFSTUCBET-GUGJDKNPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
2.61
ALogP
6
HBA
1
HBD
68.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 540.0 | nM | 6.27 | Inhibition of AChE by Ellman's assay | 20655219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22019045 | 10.1016/j.bmc.2011.09.051 | NON-PROTEIN TARGET | 2 |
| 20655219 | 10.1016/j.bmcl.2010.06.130 | Acetylcholinesterase | 1 |
| 22019045 | 10.1016/j.bmc.2011.09.051 | MCF7 | 1 |
| 22019045 | 10.1016/j.bmc.2011.09.051 | B16-F10 | 1 |
| 22019045 | 10.1016/j.bmc.2011.09.051 | T98G | 1 |
| 22019045 | 10.1016/j.bmc.2011.09.051 | A549 | 1 |
| 22019045 | 10.1016/j.bmc.2011.09.051 | SK-MEL-28 | 1 |
| 22019045 | 10.1016/j.bmc.2011.09.051 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine