Compound Detail
CHEMBL3758980
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Basic Information
| ChEMBL ID | CHEMBL3758980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRDXAWQPAQGSDE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
338.8
MW (Da)
2.73
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.43 | 5.225 | 3670.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 3670.0 | nM | 5.43 | Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysi... | 26653180 |
| Prostaglandin E synthase | IC50 | = | 9530.0 | nM | 5.02 | Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of... | 26653180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26653180 | 10.1021/acs.jmedchem.5b01249 | Prostaglandin E synthase | 4 |
| 26653180 | 10.1021/acs.jmedchem.5b01249 | Cyclooxygenase | 2 |
Data from ChEMBL 36 via Core Engine