Compound Detail
CHEMBL4242324
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O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(C[C@@H](Oc3ccc(-c4ccccc4)cc3)C(=O)O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4242324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIQJBVKNHBQWHS-SZAHLOSFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
7.17
ALogP
4
HBA
2
HBD
93.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 9500.0 | nM | 5.02 | Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cell... | 30199253 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 25000.0 | nM | 4.6 | Transactivation of GAL4-tagged human PPARgamma LBD expressed in human HepG2 cell... | 30199253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30199253 | 10.1021/acs.jmedchem.8b00835 | Peroxisome proliferator-activated receptor alpha | 2 |
| 30199253 | 10.1021/acs.jmedchem.8b00835 | Peroxisome proliferator-activated receptor gamma | 2 |
Data from ChEMBL 36 via Core Engine