Compound Detail
CHEMBL3397723
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CCCC/C(=C\c1cc(OCc2ccc(Oc3ccccn3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3397723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGXYIEKAFGIAKG-NCELDCMTSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
577.6
MW (Da)
8.71
ALogP
5
HBA
1
HBD
77.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
EC50 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Presenilin-1 CHEMBL2473 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Presenilin-1 CHEMBL2473 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product for... | 25575659 |
| Presenilin-1 | EC50 | = | 4500.0 | nM | 5.35 | Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
| Presenilin-1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
| Prostaglandin E synthase | IC50 | = | 10000.0 | nM | 5.0 | 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 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine