Compound Detail
CHEMBL139047
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CCOC1(OCC)C2c3cc([N+](=O)[O-])ccc3C([n+]3ccccc32)C1(C)C.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL139047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJEBSOKBMUSPBE-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1180709 |
| Active Moiety | CHEMBL1180709 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
3.73
ALogP
4
HBA
0
HBD
65.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.82
Ki 1 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor CHEMBL1907608 | Ki | 5.56 | 5.56 | 2764.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 4.82 | 4.82 | 15270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor | Ki | = | 2764.0 | nM | 5.56 | Binding affinity was determined towards NMDA receptor using [3H]thienylcyclidine... | 7528282 |
| Mus musculus | IC50 | = | 15270.0 | nM | 4.82 | In vitro for neuroprotective efficacy to protect cultured cortical neurons from ... | 7528282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7528282 | 10.1021/jm00052a003 | Glutamate NMDA receptor | 1 |
| 7528282 | 10.1021/jm00052a003 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine