Compound Detail
CHEMBL3233598
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Basic Information
| ChEMBL ID | CHEMBL3233598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRSDDATYOWGQMB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
362.8
MW (Da)
1.55
ALogP
4
HBA
2
HBD
106.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced ... | 24656662 |
| Prostaglandin G/H synthase 2 | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of human recombinant COX-2 assessed as decrease in PGH2 production us... | 24656662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24656662 | 10.1016/j.bmcl.2014.02.074 | Prostaglandin G/H synthase 2 | 2 |
| 24656662 | 10.1016/j.bmcl.2014.02.074 | RAW264.7 | 1 |
| 24656662 | 10.1016/j.bmcl.2014.02.074 | Prostaglandin G/H synthase 1 | 1 |
| 24656662 | 10.1016/j.bmcl.2014.02.074 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine