Compound Detail
CHEMBL563280
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CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)NS(=O)(=O)c3ccccc3)n2C1
Basic Information
| ChEMBL ID | CHEMBL563280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDNSVIUOOSPCDB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
519.1
MW (Da)
6.11
ALogP
4
HBA
1
HBD
68.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 250.0 | nM | 6.6 | Inhibition of 5-lipoxygenase in bovine polymorphonuclear leucocytes assessed as ... | 19719242 |
| Prostaglandin E synthase | IC50 | = | 4500.0 | nM | 5.35 | 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 | Unchecked | 1 |
| 19719242 | 10.1021/jm900481c | Prostaglandin G/H synthase 1 | 1 |
| 19719242 | 10.1021/jm900481c | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine