Compound Detail
CHEMBL1947143
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COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccccc43)noc2c1
Basic Information
| ChEMBL ID | CHEMBL1947143 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVJLRPRXHKJIFM-CQSZACIVSA-N |
1
Targets
4
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.9
MW (Da)
4.50
ALogP
8
HBA
1
HBD
108.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.7
IC50 1 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 8.7 | 8.2567 | 2.0 | 3 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.4 | ml/mm/kg | Rattus norvegicus |
| F | 48.0 | % | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 2.0 | nM | 8.7 | Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 b... | 22070604 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 3.0 | nM | 8.52 | Partial agonist activity at human PPARgamma LBD assessed as activation of PBP by... | 22070604 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 6.9 | nM | 8.16 | Binding affinity to human PPARgamma by scintillation proximity assay | 22070604 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 28.1 | nM | 7.55 | Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with ... | 22070604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22070604 | 10.1021/jm201061j | Peroxisome proliferator-activated receptor gamma | 11 |
| 22070604 | 10.1021/jm201061j | Rattus norvegicus | 4 |
| 22070604 | 10.1021/jm201061j | Mus musculus | 2 |
| 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