Compound Detail
CHEMBL4539036
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Basic Information
| ChEMBL ID | CHEMBL4539036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBRRGTBDKMGSKA-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
360.5
MW (Da)
4.14
ALogP
3
HBA
0
HBD
42.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Ki 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 CHEMBL3227 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | IC50 | 7.28 | 7.28 | 52.5 | 1 |
| Metabotropic glutamate receptor 1 CHEMBL4477 | Ki | 6.38 | 6.38 | 413.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 | Ki | = | 2.5 | nM | 8.6 | Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell me... | 30624919 |
| Metabotropic glutamate receptor 5 | IC50 | = | 52.5 | nM | 7.28 | Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cel... | 30624919 |
| Metabotropic glutamate receptor 1 | Ki | = | 413.0 | nM | 6.38 | Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell memb... | 30624919 |
| Cytochrome P450 3A4 | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin... | 30624919 |
| Cytochrome P450 1A2 | IC50 | = | 4700.0 | nM | 5.33 | 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 |
| 30624919 | 10.1021/acs.jmedchem.8b01226 | Metabotropic glutamate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine