Compound Detail
CHEMBL4278781
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O=C(O)Cc1ccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4278781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKTATCCIIYLNSC-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
6.53
ALogP
3
HBA
1
HBD
74.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.47 | 5.265 | 3400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated ... | 30053720 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate asse... | 30053720 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 8700.0 | nM | 5.06 | 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