Compound Detail
CHEMBL5282918
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O=C(c1cccs1)c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL5282918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYIWDONCIPTYBI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
7.48
ALogP
7
HBA
0
HBD
76.3
PSA (Ų)
0.14
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 1... | 35685617 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 380.0 | nM | 6.42 | Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubat... | 35685617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35685617 | 10.1039/d1md00280e | Prostaglandin G/H synthase 2 | 1 |
| 35685617 | 10.1039/d1md00280e | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine