Compound Detail
CHEMBL1076694
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Basic Information
| ChEMBL ID | CHEMBL1076694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUMCVDVWBMLUSQ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
7.08
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 7.21 | 6.49 | 62.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 62.0 | nM | 7.21 | Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA | 20144869 |
| Prostaglandin E synthase | IC50 | = | 216.0 | nM | 6.67 | Inhibition of recombinant human mPGES-1 expressed in human 293E cell microsomes ... | 25961169 |
| Prostaglandin E synthase | IC50 | = | 2580.0 | nM | 5.59 | Inhibition of purified mPGES-1 (1 to 152) (unknown origin) extracted from deterg... | 25961169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25961169 | 10.1021/acs.jmedchem.5b00330 | Prostaglandin E synthase | 3 |
| 20144869 | 10.1016/j.bmcl.2010.01.060 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine