Compound Detail
CHEMBL42561
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Basic Information
| ChEMBL ID | CHEMBL42561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEUVGLHBVHFKPT-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
4.27
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.8 | 6.7833 | 158.5 | 3 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.59 | 4.585 | 25900.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 7.1 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 158.49 | nM | 6.8 | Inhibition of human Prostaglandin G/H synthase 2 | 11563921 |
| Prostaglandin G/H synthase 2 | IC50 | = | 160.0 | nM | 6.8 | Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by ... | 9171873 |
| Prostaglandin G/H synthase 2 | IC50 | = | 180.0 | nM | 6.75 | Inhibitory activity against human Prostaglandin G/H synthase 2 | 10956225 |
| Prostaglandin G/H synthase 1 | IC50 | = | 25900.0 | nM | 4.59 | Inhibitory activity against Prostaglandin G/H synthase 1 | 10956225 |
| Prostaglandin G/H synthase 1 | IC50 | = | 26000.0 | nM | 4.58 | Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by ... | 9171873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171873 | 10.1021/jm9700225 | Rattus norvegicus | 3 |
| 10956225 | 10.1021/jm0000719 | Rattus norvegicus | 2 |
| 11563921 | 10.1021/jm0101343 | Prostaglandin G/H synthase 2 | 1 |
| 10956225 | 10.1021/jm0000719 | Prostaglandin G/H synthase 2 | 1 |
| 10956225 | 10.1021/jm0000719 | Prostaglandin G/H synthase 1 | 1 |
| 10956225 | 10.1021/jm0000719 | Cyclooxygenase | 1 |
| 10956225 | 10.1021/jm0000719 | ADMET | 1 |
| 9171873 | 10.1021/jm9700225 | Prostaglandin G/H synthase 2 | 1 |
| 9171873 | 10.1021/jm9700225 | Prostaglandin G/H synthase 1 | 1 |
| 9171873 | 10.1021/jm9700225 | Cyclooxygenase | 1 |
| 12383010 | 10.1021/jm020198t | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine