Compound Detail
CHEMBL64941
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Basic Information
| ChEMBL ID | CHEMBL64941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAFKHYPPLMSWPU-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
3.86
ALogP
3
HBA
2
HBD
52.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.92
Ki 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | Ki | 8.96 | 8.96 | 1.1 | 2 |
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 7.92 | 7.7233 | 12.0 | 3 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2B | Ki | = | 1.1 | nM | 8.96 | Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)ci... | 15056006 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | Ki | = | 1.1 | nM | 8.96 | Binding affinity to NR1/NR2B receptor | 21453995 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 12.0 | nM | 7.92 | In vitro inhibition of Glu/Gly stimulated [Ca2+] influx in LtK-cells expressing ... | 15056006 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 12.0 | nM | 7.92 | Antagonist activity at human NR1a/NR2B receptor expressed in mouse fibroblast LM... | 21453995 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 47.27 | nM | 7.33 | Antagonist activity against NR1a/NR2B receptor transfected in human HEK293 cells... | 21453995 |
| Adrenergic receptor alpha-1 | IC50 | = | 620.0 | nM | 6.21 | In vitro inhibitory activity against alpha-1 adrenergic receptor binding to rat ... | 15056006 |
| Unchecked | IC50 | = | 620.0 | nM | 6.21 | Inhibition of alpha-adrenergic receptor | 21453995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21453995 | 10.1016/j.ejmech.2011.03.013 | Glutamate NMDA receptor; GRIN1/GRIN2B | 3 |
| 15056006 | 10.1021/jm030483s | Glutamate NMDA receptor; GRIN1/GRIN2B | 2 |
| 15056006 | 10.1021/jm030483s | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 15056006 | 10.1021/jm030483s | Adrenergic receptor alpha-1 | 1 |
| 21453995 | 10.1016/j.ejmech.2011.03.013 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21453995 | 10.1016/j.ejmech.2011.03.013 | Glutamate NMDA receptor; GRIN1/GRIN2A | 1 |
| 21453995 | 10.1016/j.ejmech.2011.03.013 | Plasma | 1 |
| 21453995 | 10.1016/j.ejmech.2011.03.013 | Liver | 1 |
| 21453995 | 10.1016/j.ejmech.2011.03.013 | Unchecked | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine