Compound Detail
CHEMBL299087
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Basic Information
| ChEMBL ID | CHEMBL299087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPLDNNYIQKQVGL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL120801 |
| Active Moiety | CHEMBL120801 |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
4.58
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.41
Ki 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor CHEMBL1907608 | Ki | 8.74 | 8.7267 | 1.8 | 3 |
| Mus musculus CHEMBL375 | IC50 | 7.41 | 7.13 | 39.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor | Ki | = | 1.8 | nM | 8.74 | Binding affinity at TCP site of NMDA receptor was determined in rat brain homoge... | 7837234 |
| Glutamate NMDA receptor | Ki | = | 1.8 | nM | 8.74 | Binding affinity against phencyclidine (PCP) site of N-methyl-D-aspartate glutam... | 7752207 |
| Glutamate NMDA receptor | Ki | = | 2.0 | nM | 8.7 | Affinity against 3[H]TCP binding to N-methyl-D-aspartate glutamate receptor in r... | 7658445 |
| Mus musculus | IC50 | = | 39.0 | nM | 7.41 | Inhibitory concentration against NMDA-induced cell death in cultured mouse corti... | 7837234 |
| ADMET | IC50 | = | 45.0 | nM | 7.35 | Neuroprotection was determined against NMDA induced cell death in cultured mouse... | 7752207 |
| Mus musculus | IC50 | = | 140.0 | nM | 6.85 | NMDA antagonistic activity was evaluated in vivo in cultured mouse cortical neur... | 7837234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7837234 | 10.1021/jm00001a006 | Mus musculus | 5 |
| 7837234 | 10.1021/jm00001a006 | Glutamate NMDA receptor | 1 |
| 7837234 | 10.1021/jm00001a006 | Rattus norvegicus | 1 |
| 7837234 | 10.1021/jm00001a006 | No relevant target | 1 |
| 7658445 | 10.1021/jm00018a018 | Glutamate NMDA receptor | 1 |
| 7658445 | 10.1021/jm00018a018 | No relevant target | 1 |
| 7752207 | 10.1021/jm00010a028 | Glutamate NMDA receptor | 1 |
| 7752207 | 10.1021/jm00010a028 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine