Compound Detail
CHEMBL3958138
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Basic Information
| ChEMBL ID | CHEMBL3958138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQQJZVOILCUNMH-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
3.19
ALogP
4
HBA
1
HBD
93.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
EC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | IC50 | 8.15 | 8.1375 | 7.0 | 4 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | IC50 | = | 7.0 | nM | 8.15 | Biological Assay: The utility of the compounds in accordance with the present in... | - |
| Metabotropic glutamate receptor 2 | IC50 | = | 7.0 | nM | 8.15 | Biological Assay: The utility of the compounds in accordance with the present in... | - |
| Metabotropic glutamate receptor 2 | IC50 | = | 7.0 | nM | 8.15 | Biological Assay: The utility of the compounds in accordance with the present in... | - |
| Metabotropic glutamate receptor 2 | IC50 | = | 8.0 | nM | 8.1 | Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR... | 37583812 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 600.0 | nM | 6.22 | Agonist activity at PXR (unknown origin) | 37583812 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 27000.0 | nM | 4.57 | Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated pa... | 37583812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37583812 | 10.1021/acsmedchemlett.3c00210 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 37583812 | 10.1021/acsmedchemlett.3c00210 | Metabotropic glutamate receptor 2 | 1 |
| 37583812 | 10.1021/acsmedchemlett.3c00210 | No relevant target | 1 |
| 37583812 | 10.1021/acsmedchemlett.3c00210 | ATP-dependent translocase ABCB1 | 1 |
| 37583812 | 10.1021/acsmedchemlett.3c00210 | ADMET | 1 |
| 37583812 | 10.1021/acsmedchemlett.3c00210 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine