Compound Detail
CHEMBL4744919
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Basic Information
| ChEMBL ID | CHEMBL4744919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXJXBHIKBDZABF-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
2.00
ALogP
6
HBA
0
HBD
60.1
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 7.66
Ki 1 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.36 | 7.36 | 44.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 114.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 17.52 | nM | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B | IC50 | = | 22.0 | nM | 7.66 | Standard cell-based calcium flux assay: NMDA receptors are ion channels that are... | - |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 22.0 | nM | 7.66 | Biological Assay (standard): NMDA receptors are ion channels that are highly per... | - |
| Unchecked | IC50 | = | 25.0 | nM | 7.6 | Negative allosteric modulation of human GluN1a/GluN2B receptor expressed in CHO ... | 32787105 |
| Unchecked | Ki | = | 44.0 | nM | 7.36 | Displacement of 3-[3H] 1-(azetidin-1-yl)-2-[6-(4-fluoro-3-methyl-phenyl)pyrrolo[... | 32787105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787105 | 10.1021/acs.jmedchem.9b02113 | ADMET | 9 |
| 32787105 | 10.1021/acs.jmedchem.9b02113 | Unchecked | 2 |
| 32787105 | 10.1021/acs.jmedchem.9b02113 | No relevant target | 2 |
| 32787105 | 10.1021/acs.jmedchem.9b02113 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine