Compound Detail
CHEMBL219060
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Basic Information
| ChEMBL ID | CHEMBL219060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOIJMSVOEKAGEL-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
10
PK Parameters
9
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
3.54
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.19
EC50 1 meas. best 8.8
Ki 1 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | Ki | 7.97 | 7.97 | 10.6 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 618279.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 553197.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 70.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 5200.0 | nM | Rattus norvegicus |
| Cmax | 50.0 | nM | Canis lupus familiaris |
| F | 100.0 | % | Rattus norvegicus |
| F | 11.0 | % | Canis lupus familiaris |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 6.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B | EC50 | = | 1.6 | nM | 8.8 | Antagonist activity at human NR2B expressed in Ltk- cells by calcium flux assay | 17249648 |
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 10.6 | nM | 7.97 | Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expres... | 17249648 |
| Cytochrome P450 2C9 | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of CYP2C9 in human liver microsomes | 17249648 |
| Cytochrome P450 2D6 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of CYP2D6 in human liver microsomes | 17249648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17249648 | 10.1021/jm060983w | Rattus norvegicus | 9 |
| 17249648 | 10.1021/jm060983w | Canis familiaris | 5 |
| 17249648 | 10.1021/jm060983w | Glutamate receptor ionotropic, NMDA 2B | 2 |
| 17249648 | 10.1021/jm060983w | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 17249648 | 10.1021/jm060983w | Cytochrome P450 2D6 | 1 |
| 17249648 | 10.1021/jm060983w | Cytochrome P450 2C9 | 1 |
| 17249648 | 10.1021/jm060983w | Cytochrome P450 3A4 | 1 |
| 17249648 | 10.1021/jm060983w | Glutamate receptor ionotropic, NMDA 2A | 1 |
| 17249648 | 10.1021/jm060983w | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine