Compound Detail
CHEMBL542445
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Basic Information
| ChEMBL ID | CHEMBL542445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPEQKMIDJFGJKO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1191358 |
| Active Moiety | CHEMBL1191358 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
349.5
MW (Da)
5.97
ALogP
1
HBA
1
HBD
30.3
PSA (Ų)
0.70
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.22
Ki 1 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 2 subunit alpha CHEMBL3399 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Glutamate NMDA receptor CHEMBL1907608 | Ki | 4.87 | 4.87 | 13488.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 2 subunit alpha | IC50 | = | 60.0 | nM | 7.22 | In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) ... | 9685245 |
| Glutamate NMDA receptor | Ki | = | 13488.0 | nM | 4.87 | Displacement of [3H]-MK-801 binding to N-methyl-D-aspartate glutamate receptor o... | 9685245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9685245 | 10.1021/jm980124a | Mus musculus | 2 |
| 9685245 | 10.1021/jm980124a | Sodium channel protein type 2 subunit alpha | 1 |
| 9685245 | 10.1021/jm980124a | NON-PROTEIN TARGET | 1 |
| 9685245 | 10.1021/jm980124a | Glutamate NMDA receptor | 1 |
Data from ChEMBL 36 via Core Engine