Compound Detail
CHEMBL95311
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Basic Information
| ChEMBL ID | CHEMBL95311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYDBTNADENXYSN-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
461.0
MW (Da)
5.20
ALogP
4
HBA
1
HBD
60.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.22 | 7.22 | 60.0 | 2 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2649 | IC50 | 4.25 | 4.25 | 56700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 60.0 | nM | 7.22 | In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) ... | 10956194 |
| Prostaglandin G/H synthase 2 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of COX2 | 17341061 |
| Prostaglandin G/H synthase 2 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of COX2 in mouse RAW264.7 cells by enzyme immunoassay | 20056549 |
| Prostaglandin G/H synthase 1 | IC50 | = | 56700.0 | nM | 4.25 | Inhibition of COX1 in mouse RAW264.7 cells by enzyme immunoassay | 20056549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956194 | 10.1021/jm000004e | Prostaglandin G/H synthase 2 | 1 |
| 10956194 | 10.1021/jm000004e | Prostaglandin G/H synthase 1 | 1 |
| 10956194 | 10.1021/jm000004e | Cyclooxygenase | 1 |
| 17341061 | 10.1021/jm0613166 | Prostaglandin G/H synthase 1 | 1 |
| 17341061 | 10.1021/jm0613166 | Prostaglandin G/H synthase 2 | 1 |
| 20056549 | 10.1016/j.bmc.2009.12.008 | Prostaglandin G/H synthase 1 | 1 |
| 20056549 | 10.1016/j.bmc.2009.12.008 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine