Compound Detail
CHEMBL4762353
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Basic Information
| ChEMBL ID | CHEMBL4762353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZDMVQGCGHJVOI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
9
PK Parameters
4
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
2.57
ALogP
6
HBA
0
HBD
60.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 912.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 489.1 | nM | Rattus norvegicus |
| Cmax | 1257.0 | ng/g | Rattus norvegicus |
| Cmax | 598.0 | ng/g | Rattus norvegicus |
| F | 121.0 | % | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 12.0 | nM | 7.92 | Displacement of 3-[3H] 1-(azetidin-1-yl)-2-[6-(4-fluoro-3-methyl-phenyl)pyrrolo[... | 32787105 |
| Unchecked | IC50 | = | 29.0 | nM | 7.54 | Negative allosteric modulation of human GluN1a/GluN2B receptor expressed in CHO ... | 32787105 |
| Glutamate receptor ionotropic, NMDA 2B | IC50 | = | 34.0 | nM | 7.47 | Standard cell-based calcium flux assay: NMDA receptors are ion channels that are... | - |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 34.0 | nM | 7.47 | Biological Assay (standard): NMDA receptors are ion channels that are highly per... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787105 | 10.1021/acs.jmedchem.9b02113 | ADMET | 14 |
| 32787105 | 10.1021/acs.jmedchem.9b02113 | No relevant target | 6 |
| 32787105 | 10.1021/acs.jmedchem.9b02113 | Unchecked | 5 |
| 32787105 | 10.1021/acs.jmedchem.9b02113 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine