Compound Detail
CHEMBL3758663
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Cc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL3758663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNTIXCNZDAEPPU-UHFFFAOYSA-M |
| Parent Compound | CHEMBL182032 |
| Active Moiety | CHEMBL182032 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
526.0
MW (Da)
8.78
ALogP
2
HBA
1
HBD
42.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 7.71 | 6.81 | 19.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 19.5 | nM | 7.71 | Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysi... | 26653180 |
| Prostaglandin E synthase | IC50 | = | 1230.0 | nM | 5.91 | 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