Compound Detail
CHEMBL3747566
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Basic Information
| ChEMBL ID | CHEMBL3747566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBRRSNYUBGWBFW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
1.79
ALogP
6
HBA
2
HBD
113.1
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.74 | 5.74 | 1840.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.27 | 5.27 | 5410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 1840.0 | nM | 5.74 | Inhibition of human recombinant COX2 by enzyme immuno assay | 26691756 |
| Prostaglandin G/H synthase 1 | IC50 | = | 5410.0 | nM | 5.27 | Inhibition of ovine COX1 by enzyme immuno assay | 26691756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26691756 | 10.1016/j.bmcl.2015.11.105 | Rattus norvegicus | 2 |
| 26691756 | 10.1016/j.bmcl.2015.11.105 | Prostaglandin G/H synthase 1 | 1 |
| 26691756 | 10.1016/j.bmcl.2015.11.105 | Prostaglandin G/H synthase 2 | 1 |
| 26691756 | 10.1016/j.bmcl.2015.11.105 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine