Compound Detail
CHEMBL3798517
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Basic Information
| ChEMBL ID | CHEMBL3798517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPXUWNRZEJBIOV-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
369.8
MW (Da)
3.71
ALogP
6
HBA
2
HBD
103.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.19
IC50 2 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 4 CHEMBL2736 | EC50 | 10.19 | 8.69 | 0.1 | 2 |
| Metabotropic glutamate receptor 4 CHEMBL2787 | EC50 | 7.33 | 7.33 | 46.6 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.68 | 4.68 | 21100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 46.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 17.71 | mL.min-1.kg-1 | Homo sapiens |
| CL | 13.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.004 | - | Homo sapiens |
| Fu | 0.004 | - | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 4 | EC50 | = | 0.065 | nM | 10.19 | Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO ... | 27131990 |
| Metabotropic glutamate receptor 4 | EC50 | = | 46.6 | nM | 7.33 | Positive allosteric modulator activity at rat mGlu4 receptor | 27131990 |
| Metabotropic glutamate receptor 4 | EC50 | = | 64.57 | nM | 7.19 | Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO ... | 27131990 |
| Cytochrome P450 1A2 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of CYP1A2 in human liver microsomes using acetaminophen as substrate | 27131990 |
| Cytochrome P450 3A4 | IC50 | = | 21100.0 | nM | 4.68 | Inhibition of CYP3A4 in human liver microsomes using 1-hydroxymidazolam as subst... | 27131990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27131990 | 10.1016/j.bmcl.2016.04.041 | Rattus norvegicus | 5 |
| 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 | 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