Compound Detail
CHEMBL492438
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Basic Information
| ChEMBL ID | CHEMBL492438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEFDXUZHLNJUMR-HNNXBMFYSA-N |
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
2.94
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Brain CHEMBL613617 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; Grin1/Grin2b | IC50 | = | 50.0 | nM | 7.3 | Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes ass... | 18800760 |
| Brain | IC50 | = | 170.0 | nM | 6.77 | Drug level in rat brain at 30 mg/kg, ip by LC-MS/MS analysis | 18800760 |
| Sodium-dependent dopamine transporter | IC50 | = | 500.0 | nM | 6.3 | Binding affinity to dopamine transporter | 18800760 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 500.0 | nM | 6.3 | Binding affinity to norepinephrine transporter | 18800760 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 730.0 | nM | 6.14 | Displacement of [3H]astemizole from human ERG expressed in HEK293 cells | 18800760 |
| Adrenergic receptor alpha-1 | IC50 | = | 2400.0 | nM | 5.62 | Displacement of [3H]prazosin from alpha1 adrenergic receptor in rat brain | 18800760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18800760 | 10.1021/jm8002153 | Unchecked | 6 |
| 18800760 | 10.1021/jm8002153 | Rattus norvegicus | 3 |
| 18800760 | 10.1021/jm8002153 | Mus musculus | 3 |
| 18800760 | 10.1021/jm8002153 | Plasma | 3 |
| 18800760 | 10.1021/jm8002153 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 18800760 | 10.1021/jm8002153 | Neuron | 2 |
| 18800760 | 10.1021/jm8002153 | Glutamate receptor ionotropic, kainate 2 | 2 |
| 18800760 | 10.1021/jm8002153 | Glutamate NMDA receptor; Grin1/Grin2b | 2 |
| 18800760 | 10.1021/jm8002153 | Glutamate receptor 4 | 1 |
| 18800760 | 10.1021/jm8002153 | Glutamate receptor 2 | 1 |
| 18800760 | 10.1021/jm8002153 | Glutamate receptor 3 | 1 |
| 18800760 | 10.1021/jm8002153 | Ionotropic glutamate receptor NMDA 1/2D | 1 |
| 18800760 | 10.1021/jm8002153 | Glutamate NMDA receptor; Grin1/Grin2c | 1 |
| 18800760 | 10.1021/jm8002153 | Adrenergic receptor alpha-2 | 1 |
| 18800760 | 10.1021/jm8002153 | Sodium-dependent dopamine transporter | 1 |
| 18800760 | 10.1021/jm8002153 | Sodium-dependent noradrenaline transporter | 1 |
| 18800760 | 10.1021/jm8002153 | Glutamate NMDA receptor; Grin1/Grin2a | 1 |
| 18800760 | 10.1021/jm8002153 | NON-PROTEIN TARGET | 1 |
| 18800760 | 10.1021/jm8002153 | Adrenergic receptor alpha-1 | 1 |
| 18800760 | 10.1021/jm8002153 | Brain | 1 |
Data from ChEMBL 36 via Core Engine