Compound Detail
CHEMBL12952
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Basic Information
| ChEMBL ID | CHEMBL12952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMWTZPSULFXXJA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
230.3
MW (Da)
3.04
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis | 26487917 |
| Prostaglandin G/H synthase 2 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence a... | 26487917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31158845 | 10.1038/s41586-019-1291-3 | ADMET | 59 |
| 15013005 | 10.1016/j.bmcl.2003.11.066 | Rattus norvegicus | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | Prostaglandin G/H synthase 2 | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | Prostaglandin G/H synthase 1 | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | Epidermal growth factor receptor | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | ADMET | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine