Compound Detail
CHEMBL3758879
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CC(=O)NCc1cnc(C(F)F)c(C(=O)Nc2nc(C)c(-c3ccc(C(F)(F)F)cc3)[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL3758879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGMKDDSJYWMDOQ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
467.4
MW (Da)
4.62
ALogP
4
HBA
3
HBD
99.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 7.13 | 6.635 | 74.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 74.0 | nM | 7.13 | Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysi... | 26653180 |
| Prostaglandin E synthase | IC50 | = | 720.0 | nM | 6.14 | Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 ... | 26653180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26653180 | 10.1021/acs.jmedchem.5b01249 | Prostaglandin E synthase | 4 |
| 26653180 | 10.1021/acs.jmedchem.5b01249 | Cytochrome P450 3A4 | 2 |
Data from ChEMBL 36 via Core Engine