Compound Detail
CHEMBL293613
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O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C(=O)O)c3)cc21
Basic Information
| ChEMBL ID | CHEMBL293613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLIKVWYGUKDINC-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
374.3
MW (Da)
0.17
ALogP
8
HBA
3
HBD
177.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic AMPA CHEMBL2096670 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Glutamate receptor ionotropic, kainate 1 CHEMBL1918 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Glutamate receptor ionotropic, kainate 3 CHEMBL3684 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
| Glutamate receptor ionotropic, kainate 2 CHEMBL3683 | Ki | 5.24 | 5.24 | 5800.0 | 1 |
| Glutamate receptor ionotropic kainate CHEMBL2109241 | Ki | 5.23 | 5.23 | 5900.0 | 1 |
| Glutamate receptor ionotropic, kainate 5 CHEMBL2675 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic AMPA | Ki | = | 22.0 | nM | 7.66 | In vitro binding affinity against AMPA receptor by [3H]AMPA displacement. | - |
| Glutamate receptor ionotropic, kainate 1 | Ki | = | 1400.0 | nM | 5.85 | Binding affinity towards cloned human GluR5 subunit stably expressed in cultured... | 12127516 |
| Glutamate receptor ionotropic, kainate 3 | Ki | = | 4100.0 | nM | 5.39 | Binding affinity towards cloned human GluR7 subunit stably expressed in cultured... | 12127516 |
| Glutamate receptor ionotropic, kainate 2 | Ki | = | 5800.0 | nM | 5.24 | Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate | 12127516 |
| Glutamate receptor ionotropic kainate | Ki | = | 5900.0 | nM | 5.23 | The compound was tested for binding affinity against Kainate binding site using ... | - |
| Glutamate receptor ionotropic, kainate 5 | Ki | = | 11000.0 | nM | 4.96 | Binding affinity towards Kai-2 using [3]H-kainate as the radioligand | 12127516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00428-9 | Mus musculus | 2 |
| 12127516 | 10.1016/s0960-894x(02)00335-9 | Glutamate receptor ionotropic, kainate 1 | 1 |
| 12127516 | 10.1016/s0960-894x(02)00335-9 | Glutamate receptor ionotropic, kainate 2 | 1 |
| 12127516 | 10.1016/s0960-894x(02)00335-9 | Glutamate receptor ionotropic, kainate 3 | 1 |
| 12127516 | 10.1016/s0960-894x(02)00335-9 | Glutamate receptor ionotropic, kainate 5 | 1 |
| - | 10.1016/S0960-894X(97)00428-9 | Glutamate receptor ionotropic AMPA | 1 |
| - | 10.1016/S0960-894X(97)00428-9 | Glutamate NMDA receptor | 1 |
| - | 10.1016/S0960-894X(97)00428-9 | Glutamate receptor ionotropic kainate | 1 |
Data from ChEMBL 36 via Core Engine