Compound Detail
CHEMBL12532
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Basic Information
| ChEMBL ID | CHEMBL12532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWBUUUHKRWGIGX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
336.5
MW (Da)
5.23
ALogP
5
HBA
1
HBD
46.0
PSA (Ų)
0.76
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Cyclooxygenase CHEMBL2095157 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 9.0 | nM | 8.05 | IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line | 10197960 |
| Prostaglandin G/H synthase 2 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2) | 10197960 |
| Prostaglandin G/H synthase 1 | IC50 | = | 180.0 | nM | 6.75 | IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma | 10197960 |
| Cyclooxygenase | IC50 | = | 410.0 | nM | 6.39 | Inhibition of prostaglandin G/H synthase by measuring the reduction of prostagla... | 8478906 |
| Prostaglandin G/H synthase 1 | IC50 | = | 510.0 | nM | 6.29 | IC50 value against ovine Prostaglandin G/H synthase 1 | 10197960 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) ... | 8478906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10197960 | 10.1021/jm980570y | Prostaglandin G/H synthase 2 | 2 |
| 10197960 | 10.1021/jm980570y | Prostaglandin G/H synthase 1 | 2 |
| 8478906 | 10.1021/jm00060a017 | No relevant target | 1 |
| 8478906 | 10.1021/jm00060a017 | ADMET | 1 |
| 8478906 | 10.1021/jm00060a017 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 8478906 | 10.1021/jm00060a017 | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine