Compound Detail
CHEMBL5399984
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Basic Information
| ChEMBL ID | CHEMBL5399984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSJRFPPGWLDKML-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
352.7
MW (Da)
2.92
ALogP
7
HBA
1
HBD
77.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.48
Ki 1 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 6.48 | 6.46 | 331.0 | 2 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | IC50 | 6.48 | 6.48 | 331.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL311 | Ki | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | IC50 | = | 331.0 | nM | 6.48 | NR2B standard assay: NMDA receptors are ion channels that are highly permeable t... | - |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 331.0 | nM | 6.48 | NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly perme... | - |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 360.0 | nM | 6.44 | Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-RE... | 36757100 |
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 560.0 | nM | 6.25 | Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo... | 36757100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36757100 | 10.1021/acs.jmedchem.2c01916 | Glutamate NMDA receptor; GRIN1/GRIN2B | 1 |
| 36757100 | 10.1021/acs.jmedchem.2c01916 | Glutamate receptor ionotropic, NMDA 2B | 1 |
| 36757100 | 10.1021/acs.jmedchem.2c01916 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 36757100 | 10.1021/acs.jmedchem.2c01916 | ADMET | 1 |
| 36757100 | 10.1021/acs.jmedchem.2c01916 | Cytochrome P450 1A2 | 1 |
| 36757100 | 10.1021/acs.jmedchem.2c01916 | Cytochrome P450 2C19 | 1 |
| 36757100 | 10.1021/acs.jmedchem.2c01916 | Cytochrome P450 2C8 | 1 |
| 36757100 | 10.1021/acs.jmedchem.2c01916 | Cytochrome P450 2C9 | 1 |
| 36757100 | 10.1021/acs.jmedchem.2c01916 | Cytochrome P450 2D6 | 1 |
| 36757100 | 10.1021/acs.jmedchem.2c01916 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine