Compound Detail
CHEMBL4571666
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Basic Information
| ChEMBL ID | CHEMBL4571666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLLXNJWERSVYQO-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
347.3
MW (Da)
3.81
ALogP
3
HBA
0
HBD
38.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B CHEMBL311 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 372.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 167.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 70.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 653.54 | nM | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo... | 30891123 |
| Glutamate receptor ionotropic, NMDA 2B | IC50 | = | 50.1 | nM | 7.3 | Inhibition of Specific Binding to the Rat NR1/NR2B Receptor: The assay depends o... | - |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 81.0 | nM | 7.09 | Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in C... | 30891123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30891123 | 10.1021/acsmedchemlett.8b00542 | ADMET | 12 |
| 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 2C8 | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Cytochrome P450 2C9 | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Cytochrome P450 2D6 | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Cytochrome P450 3A4 | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine