Compound Detail
CHEMBL4062697
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4062697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIWNRNHRTJIFQK-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
342.3
MW (Da)
3.50
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 CHEMBL2564 | IC50 | 7.72 | 7.72 | 19.0 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.56 | 4.56 | 27400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 | IC50 | = | 19.0 | nM | 7.72 | Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells ... | 28530802 |
| Metabotropic glutamate receptor 5 | IC50 | = | 19.05 | nM | 7.72 | Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells ... | 28530802 |
| Cytochrome P450 1A2 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preinc... | 28530802 |
| Cytochrome P450 2C9 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... | 28530802 |
| Cytochrome P450 3A4 | IC50 | = | 27400.0 | nM | 4.56 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... | 28530802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28530802 | 10.1021/acs.jmedchem.7b00410 | Metabotropic glutamate receptor 5 | 3 |
| 28530802 | 10.1021/acs.jmedchem.7b00410 | Cytochrome P450 3A4 | 1 |
| 28530802 | 10.1021/acs.jmedchem.7b00410 | Cytochrome P450 2D6 | 1 |
| 28530802 | 10.1021/acs.jmedchem.7b00410 | Cytochrome P450 2C9 | 1 |
| 28530802 | 10.1021/acs.jmedchem.7b00410 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine