Compound Detail
CHEMBL3397727
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCC/C(=C\c1cc(OCC2CCC(C(F)(F)F)CC2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3397727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQTNGMRECFIVQS-RCCKNPSSSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
8.69
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
EC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Presenilin-1 CHEMBL2473 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Presenilin-1 CHEMBL2473 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.67 | 5.67 | 2160.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Presenilin-1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
| Presenilin-1 | EC50 | = | 1100.0 | nM | 5.96 | Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product for... | 25575659 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 2160.0 | nM | 5.67 | Activation of human PPARgamma ligand binding domain expressed in COS7 cells by d... | 25575659 |
| Prostaglandin E synthase | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated hu... | 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 | Prostaglandin G/H synthase 1 | 2 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Prostaglandin G/H synthase 2 | 2 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Neurogenic locus notch homolog protein 1 | 1 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | CHO | 1 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine