Compound Detail
CHEMBL3397721
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CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3397721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQBLABNTHYWMFI-PXLXIMEGSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
633.6
MW (Da)
9.10
ALogP
5
HBA
1
HBD
77.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
EC50 1 meas. best 5.93
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 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Presenilin-1 CHEMBL2473 | EC50 | 5.93 | 5.93 | 1170.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 5.37 | 5.37 | 4300.0 | 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 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
| Presenilin-1 | EC50 | = | 1170.0 | nM | 5.93 | Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
| Prostaglandin E synthase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated hu... | 25575659 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 4300.0 | nM | 5.37 | Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfec... | 31548084 |
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 | 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 |
| 25575659 | 10.1016/j.bmcl.2014.12.073 | Peroxisome proliferator-activated receptor gamma | 1 |
| 31548084 | 10.1016/j.bmc.2019.115082 | Peroxisome proliferator-activated receptor gamma | 1 |
| 31548084 | 10.1016/j.bmc.2019.115082 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine