Compound Detail
CHEMBL483894
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Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)nc2)c(Br)[nH]1
Basic Information
| ChEMBL ID | CHEMBL483894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPXLXMUZOLULFL-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
7.11
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 9.1 | 7.5533 | 0.8 | 3 |
| Unchecked CHEMBL612545 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.8 | nM | 9.1 | Inhibition of mPGES1 | 18459759 |
| Prostaglandin E synthase | IC50 | = | 0.8 | nM | 9.1 | Inhibition of mPGES1 | 20144869 |
| Prostaglandin E synthase | IC50 | = | 7.0 | nM | 8.15 | Inhibition of recombinant human mPGES-1 expressed in human 293E cell microsomes ... | 25961169 |
| Prostaglandin E synthase | IC50 | = | 3940.0 | nM | 5.41 | 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 |
| 18459759 | 10.1021/jm800197b | Unchecked | 1 |
| 20144869 | 10.1016/j.bmcl.2010.01.060 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine