Compound Detail
CHEMBL15791
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Basic Information
| ChEMBL ID | CHEMBL15791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJFXWSPUWDWLPL-UVTDQMKNSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
362.5
MW (Da)
4.11
ALogP
5
HBA
2
HBD
70.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.77 | 5.77 | 1700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 170.0 | nM | 6.77 | IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell ... | 10197959 |
| Unchecked | IC50 | = | 170.0 | nM | 6.77 | Inhibition of COX-2 in LPS stimulated mouse J774.A1 cells using arachidonic acid... | 28987611 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1700.0 | nM | 5.77 | IC50 against recombinant human Prostaglandin G/H synthase 2 | 10197959 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of recombinant human COX-2 using [14C]arachidonic acid as substrate i... | 28987611 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10197959 | 10.1021/jm9805081 | Prostaglandin G/H synthase 2 | 2 |
| 10197959 | 10.1021/jm9805081 | Prostaglandin G/H synthase 1 | 2 |
| 8295221 | 10.1021/jm00028a017 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 8295221 | 10.1021/jm00028a017 | Cyclooxygenase | 1 |
| 28987611 | 10.1016/j.ejmech.2017.09.031 | Prostaglandin G/H synthase 2 | 1 |
| 28987611 | 10.1016/j.ejmech.2017.09.031 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine