Compound Detail
CHEMBL4074391
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Basic Information
| ChEMBL ID | CHEMBL4074391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWWUGVCSFKNBOZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
363.8
MW (Da)
3.55
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.58 | 6.58 | 260.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.81 | 5.81 | 1558.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 5.72 | 5.72 | 1912.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 37286.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 40102.25 | nM | Mus musculus |
| Tmax | 1.0 | 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 | = | 260.0 | nM | 6.58 | Transactivation of human GAL4-fused PPARalpha LBD expressed in African green mon... | 29446942 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1558.0 | nM | 5.81 | Transactivation of human GAL4-fused PPARgamma LBD expressed in African green mon... | 29446942 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 1912.0 | nM | 5.72 | Transactivation of human GAL4-fused PPARdelta LBD expressed in African green mon... | 29446942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29446942 | 10.1021/acs.jmedchem.7b01285 | Mus musculus | 7 |
| 29446942 | 10.1021/acs.jmedchem.7b01285 | Peroxisome proliferator-activated receptor alpha | 5 |
| 29446942 | 10.1021/acs.jmedchem.7b01285 | Peroxisome proliferator-activated receptor delta | 5 |
| 29446942 | 10.1021/acs.jmedchem.7b01285 | ADMET | 3 |
| 29446942 | 10.1021/acs.jmedchem.7b01285 | Peroxisome proliferator-activated receptor gamma | 2 |
| 29446942 | 10.1021/acs.jmedchem.7b01285 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine