Compound Detail
CHEMBL4529074
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Basic Information
| ChEMBL ID | CHEMBL4529074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXOONESNPOIHIY-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
333.8
MW (Da)
3.81
ALogP
4
HBA
0
HBD
38.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Ki 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B CHEMBL311 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | IC50 | 7.1 | 7.1 | 79.4 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 226.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 90.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 70.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 551.16 | nM | Rattus norvegicus |
| Cmax | 802.0 | ng/mg | Rattus norvegicus |
| Tmax | 0.3 | hr | 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 | = | 4.3 | nM | 8.37 | Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo... | 30891123 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 21.0 | nM | 7.68 | Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in C... | 30891123 |
| Glutamate receptor ionotropic, NMDA 2B | IC50 | = | 79.4 | nM | 7.1 | Inhibition of Specific Binding to the Rat NR1/NR2B Receptor: The assay depends o... | - |
| Cytochrome P450 2C19 | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of CYP2C19 in human liver microsomes | 30891123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30891123 | 10.1021/acsmedchemlett.8b00542 | ADMET | 14 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Rattus norvegicus | 3 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Glutamate NMDA receptor; GRIN1/GRIN2B | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Glutamate receptor ionotropic, NMDA 2B | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Cytochrome P450 2C19 | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine