Compound Detail
CHEMBL181986
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Basic Information
| ChEMBL ID | CHEMBL181986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEXAVZDAYSGECH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
387.6
MW (Da)
6.49
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase 2 CHEMBL4411 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase 2 | IC50 | = | 6700.0 | nM | 5.17 | Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1) | 15953724 |
| Prostaglandin E synthase | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition ... | 21466167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15953724 | 10.1016/j.bmcl.2005.05.027 | Prostaglandin E synthase 2 | 1 |
| 21466167 | 10.1021/jm101309g | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine