Compound Detail
CHEMBL2323476
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Basic Information
| ChEMBL ID | CHEMBL2323476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEEDYBNIUXWFAP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
345.8
MW (Da)
4.06
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 5.21 | 5.21 | 6190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of wild type mouse COX2 by discontinuous radioactive TLC assay | 23432095 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(... | 23432095 |
| Prostaglandin G/H synthase 1 | IC50 | = | 490.0 | nM | 6.31 | Inhibition of ovine COX1 by discontinuous radioactive TLC assay | 23432095 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 6190.0 | nM | 5.21 | Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(... | 23432095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23432095 | 10.1021/jm3017656 | Unchecked | 2 |
| 23432095 | 10.1021/jm3017656 | Prostaglandin G/H synthase 2 | 1 |
| 23432095 | 10.1021/jm3017656 | Prostaglandin G/H synthase 1 | 1 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C2 | 1 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C3 | 1 |
Data from ChEMBL 36 via Core Engine