Compound Detail
CHEMBL4163039
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C/C(=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)CC/C=C(\C)CC(C)/C=C(\C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4163039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFOUUUPSTCKRDR-JLACODECSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
7.60
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of mPGES1 in human A549 cell microsomal membrane using pGH2 as substr... | 29329790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29329790 | 10.1016/j.ejmech.2017.12.059 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine