Compound Detail
CHEMBL218067
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Basic Information
| ChEMBL ID | CHEMBL218067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMAJVYNCYIOPMK-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
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 3 meas. best 5.77
Ki 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 180.0 | nM | 6.75 | Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expres... | 17249648 |
| Cytochrome P450 2D6 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of CYP2D6 in human liver microsomes | 17249648 |
| Cytochrome P450 3A4 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of CYP3A4 in human liver microsomes | 17249648 |
| Cytochrome P450 2C9 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of CYP2C9 in human liver microsomes | 17249648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17249648 | 10.1021/jm060983w | Glutamate receptor ionotropic, NMDA 2B | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine