Compound Detail
CHEMBL1651219
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Basic Information
| ChEMBL ID | CHEMBL1651219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQBPXBADOJMCRU-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names
Molecular Properties
480.0
MW (Da)
6.78
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.63
EC50 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL2851 | EC50 | 6.77 | 6.77 | 170.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.63 | 5.63 | 2350.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 20783.57 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 4100.0 | nM | Rattus norvegicus |
| F | 86.0 | % | Rattus norvegicus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| Tmax | 1.833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | EC50 | = | 170.0 | nM | 6.77 | Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed... | 21155570 |
| Metabotropic glutamate receptor 2 | EC50 | = | 170.0 | nM | 6.77 | Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells ... | 23009245 |
| Unchecked | IC50 | = | 2350.0 | nM | 5.63 | Inhibition of [3H]flunitrazepam binding to rat brain benzodiazepine receptor | 23009245 |
| Cytochrome P450 2C9 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of CYP2C9 in human liver microsomes | 23009245 |
| Cytochrome P450 1A2 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of CYP1A2 in human liver microsomes | 23009245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21155570 | 10.1021/jm1012165 | Rattus norvegicus | 7 |
| 23009245 | 10.1021/jm3005306 | Unchecked | 5 |
| 23009245 | 10.1021/jm3005306 | Histamine H1 receptor | 2 |
| 23009245 | 10.1021/jm3005306 | Metabotropic glutamate receptor 2 | 2 |
| 23009245 | 10.1021/jm3005306 | Cytochrome P450 2C9 | 2 |
| 23009245 | 10.1021/jm3005306 | Cytochrome P450 1A2 | 2 |
| 23009245 | 10.1021/jm3005306 | Cytochrome P450 3A4 | 2 |
| 23009245 | 10.1021/jm3005306 | D(1A) dopamine receptor | 2 |
| 21155570 | 10.1021/jm1012165 | Metabotropic glutamate receptor 2 | 2 |
| 21155570 | 10.1021/jm1012165 | ADMET | 2 |
| 21155570 | 10.1021/jm1012165 | Plasma | 2 |
| 21155570 | 10.1021/jm1012165 | Brain | 1 |
| 23009245 | 10.1021/jm3005306 | Sodium-dependent serotonin transporter | 1 |
| 23009245 | 10.1021/jm3005306 | Sodium-dependent noradrenaline transporter | 1 |
| 23009245 | 10.1021/jm3005306 | Sodium-dependent dopamine transporter | 1 |
| 23009245 | 10.1021/jm3005306 | Sigma non-opioid intracellular receptor 1 | 1 |
| 23009245 | 10.1021/jm3005306 | 5-hydroxytryptamine receptor 7 | 1 |
| 23009245 | 10.1021/jm3005306 | 5-hydroxytryptamine receptor 6 | 1 |
| 23009245 | 10.1021/jm3005306 | 5-hydroxytryptamine receptor 5A | 1 |
| 23009245 | 10.1021/jm3005306 | 5-hydroxytryptamine receptor 3A | 1 |
Data from ChEMBL 36 via Core Engine