Compound Detail
CHEMBL3358036
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C=C[C@@H](O)C#CC#C[C@H](/C=C\CCCCCCC)OC(=O)/C=C/c1ccc(O)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL3358036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OECWBZDIEAHTKW-LGDYLFJGSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
4.80
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.16
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.92
IC50 1 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.92 | 5.78 | 1200.0 | 2 |
| RAW264.7 CHEMBL612557 | IC50 | 4.84 | 4.84 | 14600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1200.0 | nM | 5.92 | Transactivation of human full length PPARgamma expressed in HEK293 cells after 1... | 30362739 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 2300.0 | nM | 5.64 | Agonist activity at human PPARgamma expressed in HEK293 cells incubated for 18 h... | 25333853 |
| RAW264.7 | IC50 | = | 14600.0 | nM | 4.84 | Inhibition of LPS and IFNgamma-induced nitric oxide production in mouse RAW264.7... | 25333853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25333853 | 10.1021/np500605v | Peroxisome proliferator-activated receptor gamma | 2 |
| 30362739 | 10.1021/acs.jnatprod.8b00439 | Peroxisome proliferator-activated receptor gamma | 2 |
| 25333853 | 10.1021/np500605v | RAW264.7 | 1 |
| 30362739 | 10.1021/acs.jnatprod.8b00439 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
| 30362739 | 10.1021/acs.jnatprod.8b00439 | Oocyte | 1 |
| 30362739 | 10.1021/acs.jnatprod.8b00439 | GABA-A receptor alpha-1/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine