Compound Detail
CHEMBL4446706
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Basic Information
| ChEMBL ID | CHEMBL4446706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOOQJPOGMSVFBK-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
4.19
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.17
Ki 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL311 | Ki | 7.12 | 7.12 | 75.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | IC50 | 6.5 | 6.5 | 316.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 67.0 | nM | 7.17 | Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in C... | 30891123 |
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 75.0 | nM | 7.12 | Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo... | 30891123 |
| Glutamate receptor ionotropic, NMDA 2B | IC50 | = | 316.0 | nM | 6.5 | Inhibition of Specific Binding to the Rat NR1/NR2B Receptor: The assay depends o... | - |
| Cytochrome P450 1A2 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of CYP1A2 in human liver microsomes | 30891123 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 2400.0 | nM | 5.62 | Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 ce... | 30891123 |
| Cytochrome P450 2C19 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of CYP2C19 in human liver microsomes | 30891123 |
| Cytochrome P450 2C9 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of CYP2C9 in human liver microsomes | 30891123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30891123 | 10.1021/acsmedchemlett.8b00542 | ADMET | 2 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Glutamate receptor ionotropic, NMDA 2B | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Glutamate NMDA receptor; GRIN1/GRIN2B | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Cytochrome P450 1A2 | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Cytochrome P450 2C19 | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Cytochrome P450 2C9 | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine