Compound Detail
CHEMBL405895
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Basic Information
| ChEMBL ID | CHEMBL405895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CETJSTBZOJQTPJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
4.85
ALogP
5
HBA
2
HBD
79.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL2851 | IC50 | 7.66 | 7.56 | 22.0 | 2 |
| Metabotropic glutamate receptor 3 CHEMBL3067 | IC50 | 6.91 | 6.91 | 122.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 100.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of CYP3A4 | 18374569 |
| Metabotropic glutamate receptor 2 | IC50 | = | 22.0 | nM | 7.66 | Displacement of [3H]LY354740 from rat mGluR2 | 18374569 |
| Metabotropic glutamate receptor 2 | IC50 | = | 35.0 | nM | 7.46 | Antagonist activity at rat mGluR2 expressed in CHO cells assessed as inhibition ... | 18374569 |
| Metabotropic glutamate receptor 3 | IC50 | = | 122.0 | nM | 6.91 | Antagonist activity at rat mGluR3 expressed in CHO cells assessed as inhibition ... | 18374569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18374569 | 10.1016/j.bmcl.2008.02.076 | Metabotropic glutamate receptor 2 | 3 |
| 18374569 | 10.1016/j.bmcl.2008.02.076 | Metabotropic glutamate receptor 3 | 1 |
| 18374569 | 10.1016/j.bmcl.2008.02.076 | ADMET | 1 |
| 18374569 | 10.1016/j.bmcl.2008.02.076 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine