Compound Detail
CHEMBL539841
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Basic Information
| ChEMBL ID | CHEMBL539841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDFCKKANKJUJFV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1189980 |
| Active Moiety | CHEMBL1189980 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
367.9
MW (Da)
4.28
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.53
Ki 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate [NMDA] receptor CHEMBL2094124 | Ki | 6.08 | 6.08 | 834.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.53 | 4.53 | 29500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate [NMDA] receptor | Ki | = | 834.0 | nM | 6.08 | In vitro displacement of [3H]MK-801 from N-methyl-D-aspartate glutamate receptor | 11229757 |
| Unchecked | IC50 | = | 29500.0 | nM | 4.53 | Cardiac sodium channel blocking activity by [14C]guanidinium flux assay | 11229757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11229757 | 10.1016/s0960-894x(00)00695-8 | Glutamate [NMDA] receptor | 1 |
| 11229757 | 10.1016/s0960-894x(00)00695-8 | Sodium channel alpha subunits; brain (Types I, II, III) | 1 |
| 11229757 | 10.1016/s0960-894x(00)00695-8 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine