Compound Detail
CHEMBL3397722
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CCCC/C(=C\c1cc(OCc2ccc(-c3csc(C)n3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3397722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOLACKJVVQZLIL-PCLIKHOPSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
8.95
ALogP
5
HBA
1
HBD
68.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.17
EC50 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Presenilin-1 CHEMBL2473 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Presenilin-1 CHEMBL2473 | IC50 | 4.7 | 4.7 | 20200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Presenilin-1 | EC50 | = | 2200.0 | nM | 5.66 | Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-... | 25575659 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product for... | 25575659 |
| Presenilin-1 | IC50 | = | 20200.0 | nM | 4.7 | Inhibition 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 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine