Compound Detail
CHEMBL4542890
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Basic Information
| ChEMBL ID | CHEMBL4542890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDPGHEVSEKMCDQ-GIDUJCDVSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
2.81
ALogP
3
HBA
0
HBD
46.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.19
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 CHEMBL3227 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 | IC50 | = | 6.4 | nM | 8.19 | Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cel... | 30624919 |
| Metabotropic glutamate receptor 5 | Ki | = | 7.9 | nM | 8.1 | Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell me... | 30624919 |
| Cytochrome P450 1A2 | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substra... | 30624919 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30624919 | 10.1021/acs.jmedchem.8b01226 | ADMET | 2 |
| 30624919 | 10.1021/acs.jmedchem.8b01226 | Metabotropic glutamate receptor 5 | 2 |
| 30624919 | 10.1021/acs.jmedchem.8b01226 | Cytochrome P450 3A4 | 1 |
| 30624919 | 10.1021/acs.jmedchem.8b01226 | Cytochrome P450 2D6 | 1 |
| 30624919 | 10.1021/acs.jmedchem.8b01226 | Cytochrome P450 1A2 | 1 |
| 30624919 | 10.1021/acs.jmedchem.8b01226 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine