Compound Detail
CHEMBL3397719
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CCCC/C(=C\c1cc(OCc2cc3ccccc3s2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3397719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHNMAZMUPWVZNB-PXLXIMEGSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
8.74
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.16
EC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Presenilin-1 CHEMBL2473 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Presenilin-1 CHEMBL2473 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product for... | 25575659 |
| Presenilin-1 | EC50 | = | 2100.0 | nM | 5.68 | Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
| Presenilin-1 | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
| Prostaglandin E synthase | IC50 | = | 9200.0 | nM | 5.04 | 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 | Jurkat | 1 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine