Compound Detail
CHEMBL218713
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Basic Information
| ChEMBL ID | CHEMBL218713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQBMPJYFQVSHLG-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
15
PK Parameters
12
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
3.25
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.25
Ki 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | EC50 | 8.25 | 8.25 | 5.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2417053.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2553225.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1770236.0 | ng.hr.mL-1 | Macaca mulatta |
| CL | 26.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.7 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 9.5 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 3900.0 | nM | Rattus norvegicus |
| Cmax | 600.0 | nM | Macaca mulatta |
| Cmax | 840.0 | nM | Canis lupus familiaris |
| F | 45.0 | % | Rattus norvegicus |
| F | 24.0 | % | Canis lupus familiaris |
| F | 26.0 | % | Macaca mulatta |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| T1/2 | 6.9 | hr | Canis lupus familiaris |
| T1/2 | 2.2 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 3.4 | nM | 8.47 | Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expres... | 17249648 |
| Glutamate receptor ionotropic, NMDA 2B | EC50 | = | 5.6 | nM | 8.25 | Antagonist activity at human NR2B expressed in Ltk- cells by calcium flux assay | 17249648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17249648 | 10.1021/jm060983w | Rattus norvegicus | 19 |
| 17249648 | 10.1021/jm060983w | Canis familiaris | 5 |
| 17249648 | 10.1021/jm060983w | Rhesus monkey | 5 |
| 17249648 | 10.1021/jm060983w | Glutamate receptor ionotropic, NMDA 2B | 3 |
| 17249648 | 10.1021/jm060983w | Plasma | 2 |
| 17249648 | 10.1021/jm060983w | ADMET | 2 |
| 17249648 | 10.1021/jm060983w | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 17249648 | 10.1021/jm060983w | Unchecked | 1 |
| 17249648 | 10.1021/jm060983w | Glutamate receptor ionotropic, NMDA 2A | 1 |
| 17249648 | 10.1021/jm060983w | Glutamate receptor ionotropic, NMDA 2C | 1 |
| 17249648 | 10.1021/jm060983w | Glutamate receptor ionotropic, NMDA 2D | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine