Compound Detail
CHEMBL93649
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CCOC(=O)c1nc2c(O)nc3cc([N+](=O)[O-])c(-n4ccc(C(=O)O)c4)cc3n2n1
Basic Information
| ChEMBL ID | CHEMBL93649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIUNZQNSKOQDRU-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.3
MW (Da)
1.56
ALogP
11
HBA
2
HBD
175.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.17
IC50 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, AMPA CHEMBL2093871 | Ki | 7.17 | 7.17 | 68.0 | 1 |
| Glutamate receptor ionotropic AMPA CHEMBL2096670 | Ki | 7.17 | 7.17 | 68.0 | 1 |
| Glutamate receptor ionotropic, kainate CHEMBL2094119 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, AMPA | Ki | = | 68.0 | nM | 7.17 | Binding affinity towards ionotropic glutamate receptor (high-affinity) of rat co... | 14695840 |
| Glutamate receptor ionotropic AMPA | Ki | = | 68.0 | nM | 7.17 | Displacement of [3H]AMPA from AMPA receptor (unknown origin) | 34998058 |
| Glutamate receptor ionotropic, kainate | IC50 | = | 38000.0 | nM | 4.42 | Inhibition concentration towards high-affinity ionotropic glutamate receptor kai... | 14695840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34998058 | 10.1016/j.ejmech.2021.114085 | Glutamate receptor ionotropic AMPA | 3 |
| 14695840 | 10.1021/jm030906q | Glutamate receptor ionotropic, AMPA | 1 |
| 14695840 | 10.1021/jm030906q | Glutamate receptor ionotropic, NMDA 1 | 1 |
| 14695840 | 10.1021/jm030906q | Glutamate receptor ionotropic, kainate | 1 |
Data from ChEMBL 36 via Core Engine