Compound Detail
CHEMBL331135
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Basic Information
| ChEMBL ID | CHEMBL331135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSIZMBYSTPBISJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
332.8
MW (Da)
3.60
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.91 | 6.91 | 123.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 17.0 | 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 | = | 123.0 | nM | 6.91 | In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) ... | 12877584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12877584 | 10.1021/jm030765s | Rattus norvegicus | 4 |
| 12877584 | 10.1021/jm030765s | Prostaglandin G/H synthase 2 | 3 |
| 12877584 | 10.1021/jm030765s | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine