Compound Detail
CHEMBL3397714
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CCCC/C(=C\c1cc(OCc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3397714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSEQLFLIZFLWIS-VFCFBJKWSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
590.6
MW (Da)
9.10
ALogP
4
HBA
1
HBD
65.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.75
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Presenilin-1 CHEMBL2473 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Presenilin-1 CHEMBL2473 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Presenilin-1 | EC50 | = | 1800.0 | nM | 5.75 | Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
| Presenilin-1 | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Presenilin-1 | 2 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Peroxisome proliferator-activated receptor gamma | 2 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine