Compound Detail
CHEMBL5419741
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Basic Information
| ChEMBL ID | CHEMBL5419741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMHURWAAXYDILD-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
341.7
MW (Da)
3.12
ALogP
7
HBA
1
HBD
78.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.97
Ki 1 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 6.97 | 6.69 | 106.0 | 2 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | IC50 | 6.97 | 6.97 | 106.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL311 | Ki | 6.09 | 6.09 | 810.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | IC50 | = | 106.0 | nM | 6.97 | NR2B standard assay: NMDA receptors are ion channels that are highly permeable t... | - |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 106.0 | nM | 6.97 | NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly perme... | - |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 390.0 | nM | 6.41 | Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-RE... | 36757100 |
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 810.0 | nM | 6.09 | Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo... | 36757100 |
| Cytochrome P450 1A2 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of CYP1A2 in human liver microsomes incubated for 10 mins by LC-MS/MS... | 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 |
Data from ChEMBL 36 via Core Engine