Compound Detail
CHEMBL2386772
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Basic Information
| ChEMBL ID | CHEMBL2386772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCNDCTPUDCZMLX-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
3.18
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 CHEMBL2564 | IC50 | 8.03 | 8.0067 | 9.3 | 3 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 39.0 | % | Rattus norvegicus |
| Fu | 0.027 | - | Rattus norvegicus |
| Fu | 0.034 | - | Homo sapiens |
| MRT | 1.333 | hr | Rattus norvegicus |
| T1/2 | 6.733 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 | IC50 | = | 9.3 | nM | 8.03 | Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells ... | 28530802 |
| Metabotropic glutamate receptor 5 | IC50 | = | 9.333 | nM | 8.03 | Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells ... | 28530802 |
| Metabotropic glutamate receptor 5 | IC50 | = | 11.0 | nM | 7.96 | Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293A cells... | 24900698 |
| Cytochrome P450 1A2 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preinc... | 28530802 |
| Cytochrome P450 2C9 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... | 28530802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28530802 | 10.1021/acs.jmedchem.7b00410 | Rattus norvegicus | 4 |
| 28530802 | 10.1021/acs.jmedchem.7b00410 | Metabotropic glutamate receptor 5 | 3 |
| 28530802 | 10.1021/acs.jmedchem.7b00410 | Plasma | 2 |
| 24900698 | 10.1021/ml400138p | Mus musculus | 1 |
| 24900698 | 10.1021/ml400138p | Rattus norvegicus | 1 |
| 24900698 | 10.1021/ml400138p | Plasma | 1 |
| 24900698 | 10.1021/ml400138p | Metabotropic glutamate receptor 5 | 1 |
| 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