Compound Detail
CHEMBL3397720
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(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3397720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPCVJODEPBFEGY-PXLXIMEGSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
635.6
MW (Da)
9.66
ALogP
5
HBA
1
HBD
68.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.05
EC50 1 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Presenilin-1 CHEMBL2473 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Presenilin-1 CHEMBL2473 | EC50 | 4.97 | 4.97 | 10700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 900.0 | nM | 6.05 | Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product for... | 25575659 |
| Presenilin-1 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
| Presenilin-1 | EC50 | = | 10700.0 | nM | 4.97 | Activation 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 | 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 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine