Compound Detail
CHEMBL453202
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)Nc1ccc(-n2c(C(=O)O)c(-c3ccc(OC(C)C)cc3)c3cc(Cc4ccc(C(C)(C)C)cc4)ccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL453202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEPNSTRNLOWFCF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
9.49
ALogP
4
HBA
2
HBD
63.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 62.0 | nM | 7.21 | Inhibition of mPGES1 | 18459759 |
| Prostaglandin E synthase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition ... | 21466167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18459759 | 10.1021/jm800197b | Unchecked | 1 |
| 21466167 | 10.1021/jm101309g | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine