Compound Detail
CHEMBL4463341
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Basic Information
| ChEMBL ID | CHEMBL4463341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDCNGNDFKHLAQY-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
5.02
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.62
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.43
Kd 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 7.43 | 7.23 | 37.0 | 2 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | Kd | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 37.0 | nM | 7.43 | Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assess... | 32096640 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 93.0 | nM | 7.03 | Binding affinity to PPARalpha in human MIO-M1 cells assessed as increase in ther... | 32096640 |
| Peroxisome proliferator-activated receptor alpha | Kd | = | 140.0 | nM | 6.85 | Binding affinity to His-tagged PPARalpha LBD (unknown origin) expressed in Esche... | 32096640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Peroxisome proliferator-activated receptor alpha | 8 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Unchecked | 2 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | ADMET | 2 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32096640 | 10.1021/acs.jmedchem.9b01189 | Cytochrome P450 1A | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine