Compound Detail
CHEMBL509791
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CC(C)(Cc1c(SCc2ccccc2)c2cc(C#Cc3ccc(Cl)cc3F)ccc2n1Cc1ccc(Cl)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL509791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMQNBFQWQZXFQA-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
616.6
MW (Da)
9.48
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.8 | 4.55 | 16000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 60.0 | nM | 7.22 | Inhibition of mPGES1 in LPS-stimulated human A549 cells | 18459759 |
| Prostaglandin E synthase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition ... | 21466167 |
| A549 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of PGE2 synthesis in human A549 cells | 18459759 |
| A549 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of PGE2alpha synthesis in human A549 cells | 18459759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18459759 | 10.1021/jm800197b | A549 | 2 |
| 18459759 | 10.1021/jm800197b | Unchecked | 1 |
| 21466167 | 10.1021/jm101309g | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine