Compound Detail
CHEMBL239046
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CCN(Cc1ccccc1)Cc1ccc(-c2cc3cc(OCCNC(=O)/C=C/c4cc(F)cc(F)c4)ccc3oc2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL239046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWHHSAFAYNBMOB-XNTDXEJSSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
6.97
ALogP
5
HBA
1
HBD
71.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.0 | 7.0 | 99.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.14 | 5.14 | 7160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 99.0 | nM | 7.0 | Inhibition of human recombinant BACE1 by spectrofluorimetric method | 17998161 |
| Beta-secretase 1 | IC50 | = | 99.0 | nM | 7.0 | Inhibition of recombinant human BACE1 by spectrofluorometric method | 27721153 |
| Acetylcholinesterase | IC50 | = | 7160.0 | nM | 5.14 | Inhibition of human recombinant AChE by Ellman method | 17998161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17998161 | 10.1016/j.bmcl.2007.09.100 | Acetylcholinesterase | 1 |
| 17998161 | 10.1016/j.bmcl.2007.09.100 | Beta-secretase 1 | 1 |
| 27721153 | 10.1016/j.ejmech.2016.09.078 | Acetylcholinesterase | 1 |
| 27721153 | 10.1016/j.ejmech.2016.09.078 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine