Compound Detail
CHEMBL287919
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Basic Information
| ChEMBL ID | CHEMBL287919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDUWKQUHMUSICC-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
3.62
ALogP
4
HBA
1
HBD
63.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.7 | 7.4325 | 20.0 | 4 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.5 | ml min-1 | Rattus norvegicus |
| CL | 0.5 | ml min-1 | Saimiri |
| F | 90.0 | % | Rattus norvegicus |
| F | 145.0 | % | Saimiri sciureus |
| T1/2 | 6.9 | hr | Saimiri |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 20.0 | nM | 7.7 | In vitro inhibition of prostaglandin G/H synthase 2 (COX-2). | 7473585 |
| Prostaglandin G/H synthase 2 | IC50 | = | 23.0 | nM | 7.64 | In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarc... | 8523403 |
| Prostaglandin G/H synthase 2 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamst... | 10021918 |
| Prostaglandin G/H synthase 2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of purified recombinant human Prostaglandin G/H synthase 2 | 10021918 |
| Prostaglandin G/H synthase 1 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay | 10021918 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8523403 | 10.1021/jm00025a007 | ADMET | 4 |
| 8523403 | 10.1021/jm00025a007 | Rattus norvegicus | 2 |
| 10021918 | 10.1016/s0960-894x(98)00705-7 | Prostaglandin G/H synthase 2 | 2 |
| 10021918 | 10.1016/s0960-894x(98)00705-7 | Prostaglandin G/H synthase 1 | 2 |
| 8523403 | 10.1021/jm00025a007 | Prostaglandin G/H synthase 2 | 1 |
| 8523403 | 10.1021/jm00025a007 | Prostaglandin G/H synthase 1 | 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