Compound Detail
CHEMBL232615
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Basic Information
| ChEMBL ID | CHEMBL232615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTKJWSBGTNWRNP-NSHDSACASA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
192.2
MW (Da)
1.55
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.17 | 4.17 | 68000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of COX2 | 17346963 |
| Prostaglandin G/H synthase 1 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of COX1 | 17346963 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of Xanthine oxidase | 17346963 |
| Unchecked | IC50 | = | 68000.0 | nM | 4.17 | Inhibition of horseradish peroxidase | 17346963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17346963 | 10.1016/j.bmcl.2007.02.008 | Xanthine dehydrogenase/oxidase | 1 |
| 17346963 | 10.1016/j.bmcl.2007.02.008 | Prostaglandin G/H synthase 1 | 1 |
| 17346963 | 10.1016/j.bmcl.2007.02.008 | Prostaglandin G/H synthase 2 | 1 |
| 17346963 | 10.1016/j.bmcl.2007.02.008 | Dehydrogenase/reductase SDR family member 9 | 1 |
| 17346963 | 10.1016/j.bmcl.2007.02.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine