Compound Detail
CHEMBL52782
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Basic Information
| ChEMBL ID | CHEMBL52782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MESBDSVSVYBGMJ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1178986 |
| Active Moiety | CHEMBL1178986 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
330.5
MW (Da)
3.88
ALogP
3
HBA
0
HBD
22.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.76
Ki 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor CHEMBL1907608 | Ki | 8.21 | 8.21 | 6.1 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.76 | 6.76 | 173.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor | Ki | = | 6.1 | nM | 8.21 | Binding affinity against phencyclidine (PCP) site of N-methyl-D-aspartate glutam... | 7752207 |
| ADMET | IC50 | = | 173.0 | nM | 6.76 | Neuroprotection was determined against NMDA induced cell death in cultured mouse... | 7752207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7752207 | 10.1021/jm00010a028 | Glutamate NMDA receptor | 1 |
| 7752207 | 10.1021/jm00010a028 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine