Compound Detail
CHEMBL1946570
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C[C@@H](Oc1cc(Cn2c(=O)n(-c3noc4cc(Cl)ccc34)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1946570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFNFKPVONGQJGI-GFCCVEGCSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
566.3
MW (Da)
6.16
ALogP
7
HBA
1
HBD
99.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.7
IC50 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.7 | 6.095 | 200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 68.0 | nM | 7.17 | Binding affinity to human PPARgamma by scintillation proximity assay | 22070604 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 200.0 | nM | 6.7 | Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with ... | 22070604 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 3240.0 | nM | 5.49 | Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 b... | 22070604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22070604 | 10.1021/jm201061j | Peroxisome proliferator-activated receptor gamma | 11 |
| 22070604 | 10.1021/jm201061j | Peroxisome proliferator-activated receptor alpha | 1 |
| 22070604 | 10.1021/jm201061j | Peroxisome proliferator-activated receptor delta | 1 |
Data from ChEMBL 36 via Core Engine