Compound Detail
CHEMBL49394
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Basic Information
| ChEMBL ID | CHEMBL49394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVUASUDFPOEMLR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
3.38
ALogP
5
HBA
1
HBD
70.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 75.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | 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 | = | 800.0 | nM | 6.1 | Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay | 10397507 |
| Prostaglandin G/H synthase 1 | IC50 | = | 41000.0 | nM | 4.39 | Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay | 10397507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10397507 | 10.1016/s0960-894x(99)00264-4 | Rattus norvegicus | 4 |
| 10397507 | 10.1016/s0960-894x(99)00264-4 | Prostaglandin G/H synthase 2 | 2 |
| 10397507 | 10.1016/s0960-894x(99)00264-4 | Prostaglandin G/H synthase 1 | 1 |
| 10397507 | 10.1016/s0960-894x(99)00264-4 | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine