Compound Detail
CHEMBL4166924
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Basic Information
| ChEMBL ID | CHEMBL4166924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXICGRKNEYCBLC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
358.5
MW (Da)
2.19
ALogP
4
HBA
3
HBD
120.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.46 | 4.46 | 34600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.31 | 4.31 | 48600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 34600.0 | nM | 4.46 | Inhibition of human COX2 expressed in insect cells using arachidonic acid as sub... | 28885836 |
| Unchecked | IC50 | = | 43000.0 | nM | 4.37 | Antioxidant activity assessed as inhibition of ferrous chloride-induced lipid pe... | 28885836 |
| No relevant target | IC50 | = | 48600.0 | nM | 4.31 | Antioxidant activity assessed as redox reaction between compound and MTT in DMSO... | 28885836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28885836 | 10.1021/acs.jnatprod.7b00322 | No relevant target | 1 |
| 28885836 | 10.1021/acs.jnatprod.7b00322 | Unchecked | 1 |
| 28885836 | 10.1021/acs.jnatprod.7b00322 | Prostaglandin G/H synthase 1 | 1 |
| 28885836 | 10.1021/acs.jnatprod.7b00322 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine