Compound Detail
CHEMBL407904
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CCN(Cc1ccccc1)Cc1ccc(-c2cc3cc(OCCNC(=O)/C=C/c4ccc(Cl)c(Cl)c4)ccc3oc2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL407904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFRZFMDOBBBWCR-GZTJUZNOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
627.6
MW (Da)
8.00
ALogP
5
HBA
1
HBD
71.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.88 | 6.88 | 133.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 133.0 | nM | 6.88 | Inhibition of human recombinant BACE1 by spectrofluorimetric 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 |
Data from ChEMBL 36 via Core Engine