Compound Detail
CHEMBL566929
BETA-ELEMONIC ACID Enter ChEMBL ID:
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CC(C)=CCC[C@H](C(=O)O)[C@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3
Basic Information
| ChEMBL ID | CHEMBL566929 |
| Name | BETA-ELEMONIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLPAINGDLCDYQV-DXXDIINSSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
454.7
MW (Da)
7.75
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.05
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Prolyl endopeptidase CHEMBL3202 | IC50 | 4.4 | 4.4 | 39740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 900.0 | nM | 6.05 | Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cell... | 24844534 |
| Prolyl endopeptidase | IC50 | = | 39740.0 | nM | 4.4 | Inhibition of prolyl endopeptidase | 15730241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19911773 | 10.1021/jm900872z | G-protein coupled bile acid receptor 1 | 2 |
| 24844534 | 10.1021/np500198g | Prostaglandin E synthase | 2 |
| 24844534 | 10.1021/np500198g | Prostaglandin G/H synthase 1 | 2 |
| 24844534 | 10.1021/np500198g | Prostaglandin G/H synthase 2 | 2 |
| 15730241 | 10.1021/np040142x | Prolyl endopeptidase | 1 |
| 19911773 | 10.1021/jm900872z | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine