Compound Detail
CHEMBL4173681
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
Basic Information
| ChEMBL ID | CHEMBL4173681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQVFHCHIXRGDGH-LHHJGKSTSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
3.80
ALogP
5
HBA
0
HBD
65.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.43 | 4.43 | 36800.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.34 | 4.34 | 45300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.2 | 4.2 | 62600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 36800.0 | nM | 4.43 | Inhibition of ovine COX1 using arachidonic acid as substrate pretreated for 3 mi... | 28885836 |
| Prostaglandin G/H synthase 2 | IC50 | = | 45300.0 | nM | 4.34 | Inhibition of human COX2 expressed in insect cells using arachidonic acid as sub... | 28885836 |
| Unchecked | IC50 | = | 62600.0 | nM | 4.2 | Antioxidant activity assessed as inhibition of ferrous chloride-induced lipid pe... | 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