Compound Detail
CHEMBL4091547
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Basic Information
| ChEMBL ID | CHEMBL4091547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVPDRFYJQHCIEB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
370.2
MW (Da)
5.14
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.73
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 364120.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 414200.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 85597.75 | nM | Rattus norvegicus |
| Cmax | 41326.78 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 17.3 | hr | Rattus norvegicus |
| T1/2 | 12.5 | hr | Rattus norvegicus |
| Tmax | 0.033 | hr | Rattus norvegicus |
| Tmax | 7.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluor... | 28475316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28475316 | 10.1021/acs.jmedchem.6b01484 | Rattus norvegicus | 22 |
| 28475316 | 10.1021/acs.jmedchem.6b01484 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28475316 | 10.1021/acs.jmedchem.6b01484 | Plasma | 1 |
| 28475316 | 10.1021/acs.jmedchem.6b01484 | Prostaglandin G/H synthase 2 | 1 |
| 28475316 | 10.1021/acs.jmedchem.6b01484 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine