Compound Detail
CHEMBL4287827
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
O=C(O)c1ccc(N(Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4287827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRRIGKURYVZVQJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
7.36
ALogP
5
HBA
1
HBD
93.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.1 | 5.66 | 800.0 | 2 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate asse... | 30053720 |
| Prostaglandin E synthase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated ... | 30053720 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 (DE3) us... | 30053720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30053720 | 10.1016/j.ejmech.2018.07.031 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 30053720 | 10.1016/j.ejmech.2018.07.031 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine