Compound Detail
CHEMBL4291468
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Basic Information
| ChEMBL ID | CHEMBL4291468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAUMOGALQJYOJQ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
2.85
ALogP
6
HBA
1
HBD
81.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.92
EC50 1 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.02 | 6.02 | 961.0 | 1 |
| Mitochondrial pyruvate carrier 2 CHEMBL4295686 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 4.74 | 4.74 | 18140.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 100.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 961.0 | nM | 6.02 | Transactivation of GAL4-DBD fused human PPARgamma ligand binding domain expresse... | 30429097 |
| Mitochondrial pyruvate carrier 2 | IC50 | = | 1200.0 | nM | 5.92 | Displacement of photoprobe from MPC2 (unknown origin) | 30429097 |
| Cytochrome P450 2C8 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of CYP2C8 (unknown origin) | 30429097 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 18140.0 | nM | 4.74 | Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-t... | 30429097 |
| Cytochrome P450 2C9 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of CYP2C9 (unknown origin) | 30429097 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30429097 | 10.1016/j.bmc.2018.10.033 | Peroxisome proliferator-activated receptor gamma | 2 |
| 30429097 | 10.1016/j.bmc.2018.10.033 | Cytochrome P450 2C9 | 1 |
| 30429097 | 10.1016/j.bmc.2018.10.033 | Cytochrome P450 2C8 | 1 |
| 30429097 | 10.1016/j.bmc.2018.10.033 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30429097 | 10.1016/j.bmc.2018.10.033 | Mus musculus | 1 |
| 30429097 | 10.1016/j.bmc.2018.10.033 | ADMET | 1 |
| 30429097 | 10.1016/j.bmc.2018.10.033 | Rattus norvegicus | 1 |
| 30429097 | 10.1016/j.bmc.2018.10.033 | Salmonella typhimurium | 1 |
| 30429097 | 10.1016/j.bmc.2018.10.033 | Mitochondrial pyruvate carrier 2 | 1 |
Data from ChEMBL 36 via Core Engine