Compound Detail
CHEMBL5206077
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Basic Information
| ChEMBL ID | CHEMBL5206077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBEGHAAVDAFSSE-BJUDXGSMSA-N |
| Parent Compound | CHEMBL5222934 |
| Active Moiety | CHEMBL5222934 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
379.3
MW (Da)
3.89
ALogP
6
HBA
0
HBD
58.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human COX1 | 34905377 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human COX2 | 34905377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34905377 | 10.1021/acs.jmedchem.1c01571 | ADMET | 5 |
| 34905377 | 10.1021/acs.jmedchem.1c01571 | Unchecked | 1 |
| 34905377 | 10.1021/acs.jmedchem.1c01571 | Prostaglandin G/H synthase 1 | 1 |
| 34905377 | 10.1021/acs.jmedchem.1c01571 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine