Compound Detail
CHEMBL3798234
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Basic Information
| ChEMBL ID | CHEMBL3798234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBKGMJNNALFSAJ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
392.8
MW (Da)
3.37
ALogP
5
HBA
2
HBD
105.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.02
IC50 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 4 CHEMBL2736 | EC50 | 10.02 | 8.52 | 0.1 | 2 |
| Metabotropic glutamate receptor 4 CHEMBL2787 | EC50 | 6.89 | 6.89 | 128.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 51.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.8 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3.98 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.007 | - | Homo sapiens |
| Fu | 0.003 | - | Rattus norvegicus |
| T1/2 | 3.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 4 | EC50 | = | 0.095 | nM | 10.02 | Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO ... | 27131990 |
| Metabotropic glutamate receptor 4 | EC50 | = | 95.5 | nM | 7.02 | Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO ... | 27131990 |
| Metabotropic glutamate receptor 4 | EC50 | = | 128.0 | nM | 6.89 | Positive allosteric modulator activity at rat mGlu4 receptor | 27131990 |
| Cytochrome P450 2C9 | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of CYP2C9 in human liver microsomes using 4-hydroxydiclofenac as subs... | 27131990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27131990 | 10.1016/j.bmcl.2016.04.041 | Metabotropic glutamate receptor 4 | 4 |
| 27131990 | 10.1016/j.bmcl.2016.04.041 | ADMET | 4 |
| 27131990 | 10.1016/j.bmcl.2016.04.041 | Rattus norvegicus | 4 |
| 27131990 | 10.1016/j.bmcl.2016.04.041 | Brain | 2 |
| 27131990 | 10.1016/j.bmcl.2016.04.041 | Molecular identity unknown | 1 |
| 27131990 | 10.1016/j.bmcl.2016.04.041 | Plasma | 1 |
| 27131990 | 10.1016/j.bmcl.2016.04.041 | Cytochrome P450 3A4 | 1 |
| 27131990 | 10.1016/j.bmcl.2016.04.041 | Cytochrome P450 2D6 | 1 |
| 27131990 | 10.1016/j.bmcl.2016.04.041 | Cytochrome P450 1A2 | 1 |
| 27131990 | 10.1016/j.bmcl.2016.04.041 | Cytochrome P450 2C9 | 1 |
| 27131990 | 10.1016/j.bmcl.2016.04.041 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine