Compound Detail
CHEMBL3353021
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CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1C2=C3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@@]23O[C@@H]13
Basic Information
| ChEMBL ID | CHEMBL3353021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGFBXSWNQHWTJQ-SPHUGTQJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
691.1
MW (Da)
12.02
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor CHEMBL3559683 | EC50 | 5.19 | 5.19 | 6400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor | EC50 | = | 6400.0 | nM | 5.19 | Transactivation of PPAR transfected in human HepG2 cells after 20 hrs by PPAR-lu... | 25437304 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25437304 | 10.1021/np500234f | Peroxisome proliferator-activated receptor alpha | 3 |
| 25437304 | 10.1021/np500234f | Peroxisome proliferator-activated receptor gamma | 3 |
| 25437304 | 10.1021/np500234f | Peroxisome proliferator-activated receptor delta | 3 |
| 25437304 | 10.1021/np500234f | Peroxisome proliferator-activated receptor | 2 |
| 25437304 | 10.1021/np500234f | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine