Compound Detail
CHEMBL2113109
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Basic Information
| ChEMBL ID | CHEMBL2113109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUSUQPHAZSNELQ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2219571 |
| Active Moiety | CHEMBL2219571 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
359.5
MW (Da)
4.87
ALogP
4
HBA
2
HBD
79.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.85
Ki 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.85 | 5.85 | 1399.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.8 | 5.8 | 1566.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 5.54 | 5.54 | 2860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 1399.0 | nM | 5.85 | In vitro effective concentration against human peroxisome proliferator activated... | 16137885 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1566.0 | nM | 5.8 | In vitro effective concentration against human peroxisome proliferator activated... | 16137885 |
| Peroxisome proliferator-activated receptor gamma | Ki | = | 2860.0 | nM | 5.54 | Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] ... | 16137885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16137885 | 10.1016/j.bmcl.2005.07.049 | Peroxisome proliferator-activated receptor gamma | 3 |
| 16137885 | 10.1016/j.bmcl.2005.07.049 | Peroxisome proliferator-activated receptor alpha | 2 |
Data from ChEMBL 36 via Core Engine