Compound Detail
CHEMBL5187974
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Basic Information
| ChEMBL ID | CHEMBL5187974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQSAOEAQCNWNBE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
10
PK Parameters
5
Publications
0
Known Names
Molecular Properties
390.6
MW (Da)
7.56
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.05 | 6.05 | 900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 748000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 717000.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 261130.03 | nM | Mus musculus |
| Cmax | 194567.47 | nM | Mus musculus |
| F | 38.0 | % | Mus musculus |
| T1/2 | 4.0 | hr | Mus musculus |
| T1/2 | 2.3 | hr | Mus musculus |
| T1/2 | 6.0 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 500.0 | nM | 6.3 | Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta... | 35089724 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 900.0 | nM | 6.05 | Agonist activity at human PPARgamma expressed in HEK293 cells by luciferase/beta... | 35089724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35089724 | 10.1021/acs.jmedchem.1c01542 | ADMET | 17 |
| 35089724 | 10.1021/acs.jmedchem.1c01542 | Peroxisome proliferator-activated receptor alpha | 7 |
| 35089724 | 10.1021/acs.jmedchem.1c01542 | Peroxisome proliferator-activated receptor gamma | 7 |
| 35089724 | 10.1021/acs.jmedchem.1c01542 | Peroxisome proliferator-activated receptor delta | 4 |
| 35089724 | 10.1021/acs.jmedchem.1c01542 | Unchecked | 4 |
Data from ChEMBL 36 via Core Engine