Compound Detail
CHEMBL4237449
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Basic Information
| ChEMBL ID | CHEMBL4237449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEODGXYWIGASDE-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
2
PK Parameters
17
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
4.58
ALogP
4
HBA
2
HBD
67.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.52
Kd 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.52 | 5.7067 | 300.0 | 3 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | Kd | 4.77 | 4.77 | 16900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 300.0 | nM | 6.52 | Binding affinity to PPARalpha in human MIO-M1 cells assessed as increase in ther... | 32096640 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 4430.0 | nM | 5.35 | Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assess... | 32096640 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 5600.0 | nM | 5.25 | Agonist activity at human PPARalpha after 22 to 24 hrs by luciferase reporter ge... | 29628329 |
| Peroxisome proliferator-activated receptor alpha | Kd | = | 16900.0 | nM | 4.77 | Binding affinity to His-tagged PPARalpha LBD (unknown origin) expressed in Esche... | 32096640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29628329 | 10.1016/j.bmcl.2018.03.010 | Peroxisome proliferator-activated receptor alpha | 9 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Peroxisome proliferator-activated receptor alpha | 8 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | ADMET | 4 |
| 29628329 | 10.1016/j.bmcl.2018.03.010 | Unchecked | 3 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Unchecked | 2 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Cytochrome P450 2C9 | 1 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Cytochrome P450 2C19 | 1 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Cytochrome P450 2D6 | 1 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Cytochrome P450 3A | 1 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Cytochrome P450 1A | 1 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | 661W | 1 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Rattus norvegicus | 1 |
| 29628329 | 10.1016/j.bmcl.2018.03.010 | Peroxisome proliferator-activated receptor gamma | 1 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Peroxisome proliferator-activated receptor gamma | 1 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Peroxisome proliferator-activated receptor delta | 1 |
| 29628329 | 10.1016/j.bmcl.2018.03.010 | Peroxisome proliferator-activated receptor delta | 1 |
Data from ChEMBL 36 via Core Engine