Compound Detail
CHEMBL560898
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CCC1(CC)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)NS(C)(=O)=O)n2C1
Basic Information
| ChEMBL ID | CHEMBL560898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVXUNMJWDZEXJI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
485.1
MW (Da)
5.46
ALogP
4
HBA
1
HBD
68.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of mPGES1 in IL1-beta treated human A549 cell microsomal membrane ass... | 19719242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19719242 | 10.1021/jm900481c | Prostaglandin E synthase | 2 |
| 19719242 | 10.1021/jm900481c | Prostaglandin G/H synthase 1 | 1 |
| 19719242 | 10.1021/jm900481c | Prostaglandin G/H synthase 2 | 1 |
| 19719242 | 10.1021/jm900481c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine