Compound Detail
CHEMBL181792
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Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4cnccn4)c(F)c3)cc12
Basic Information
| ChEMBL ID | CHEMBL181792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGSRJGJBFBOWRK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
528.0
MW (Da)
7.57
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase 2 CHEMBL4411 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase 2 | IC50 | = | 32.0 | nM | 7.5 | Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1) | 15953724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15953724 | 10.1016/j.bmcl.2005.05.027 | Prostaglandin E synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine