Compound Detail
CHEMBL71764
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O=C(O)[C@@H]1C[C@H]2C[C@@H](C(Cc3nnn[nH]3)c3ccccc3)CC[C@H]2CN1
Basic Information
| ChEMBL ID | CHEMBL71764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBSIVKVUENWMSI-REOARJMMSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
2.00
ALogP
5
HBA
3
HBD
103.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, AMPA CHEMBL2093871 | IC50 | 5.05 | 5.03 | 9000.0 | 2 |
| Glutamate NMDA receptor CHEMBL1907608 | IC50 | 4.82 | 4.41 | 15100.0 | 2 |
| Glutamate receptor ionotropic, kainate CHEMBL2094119 | IC50 | 4.63 | 4.63 | 23600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, AMPA | IC50 | = | 9000.0 | nM | 5.05 | Compound was tested for AMPA receptor antagonistic activity by measuring its abi... | 8667365 |
| Glutamate receptor ionotropic, AMPA | IC50 | = | 9800.0 | nM | 5.01 | Binding affinity at Ionotropic glutamate receptor AMPA in rat cortical tissue by... | 8667365 |
| Glutamate NMDA receptor | IC50 | = | 15100.0 | nM | 4.82 | Binding affinity at N-methyl-D-aspartate glutamate receptor in rat cortical tiss... | 8667365 |
| Glutamate receptor ionotropic, kainate | IC50 | = | 23600.0 | nM | 4.63 | Ionotropic glutamate receptor kainate antagonism by measuring inhibition of 10 u... | 8667365 |
| Glutamate NMDA receptor | IC50 | = | 100000.0 | nM | 4.0 | Compound was tested for NMDA receptor antagonistic activity by measuring its abi... | 8667365 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8667365 | 10.1021/jm950912p | Glutamate NMDA receptor | 2 |
| 8667365 | 10.1021/jm950912p | Glutamate receptor ionotropic, AMPA | 2 |
| 8667365 | 10.1021/jm950912p | Glutamate receptor ionotropic, kainate | 2 |
Data from ChEMBL 36 via Core Engine