Compound Detail
CHEMBL111786
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Basic Information
| ChEMBL ID | CHEMBL111786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRKVLCOCTJNMRX-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.8
MW (Da)
4.22
ALogP
2
HBA
1
HBD
60.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human Prostaglandin G/H synthase 2 | 11563921 |
| Prostaglandin G/H synthase 2 | IC50 | = | 10.0 | nM | 8.0 | In vitro inhibition of prostaglandin G/H synthase 2 (COX-2). | 7473585 |
| Prostaglandin G/H synthase 1 | IC50 | = | 5100.0 | nM | 5.29 | In vitro inhibition of prostaglandin G/H synthase 1. | 7473585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7473585 | 10.1021/jm00022a023 | Rattus norvegicus | 2 |
| 11563921 | 10.1021/jm0101343 | Prostaglandin G/H synthase 2 | 1 |
| 7473585 | 10.1021/jm00022a023 | Prostaglandin G/H synthase 2 | 1 |
| 7473585 | 10.1021/jm00022a023 | Prostaglandin G/H synthase 1 | 1 |
| 7473585 | 10.1021/jm00022a023 | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine