Compound Detail
CHEMBL13076
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O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc([N+](=O)[O-])cc4)c3)cc21
Basic Information
| ChEMBL ID | CHEMBL13076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONWXFZVXNOZZFR-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
546.4
MW (Da)
2.81
ALogP
8
HBA
4
HBD
181.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic AMPA CHEMBL2096670 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Glutamate receptor ionotropic, kainate 3 CHEMBL3684 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Glutamate receptor ionotropic kainate CHEMBL2109241 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Glutamate receptor ionotropic, kainate 1 CHEMBL1918 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Glutamate receptor ionotropic, kainate 2 CHEMBL3683 | Ki | 6.21 | 6.21 | 610.0 | 1 |
| Glutamate receptor ionotropic, kainate 5 CHEMBL2675 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic AMPA | Ki | = | 5.0 | nM | 8.3 | Displacement of [3H]AMPA from AMPA receptor | - |
| Glutamate receptor ionotropic, kainate 3 | Ki | = | 46.0 | nM | 7.34 | Binding affinity towards cloned human GluR7 subunit stably expressed in cultured... | 12127516 |
| Glutamate receptor ionotropic kainate | Ki | = | 70.0 | nM | 7.16 | Ability to displace [3H]kainate from kainate receptor | - |
| Glutamate receptor ionotropic, kainate 1 | Ki | = | 100.0 | nM | 7.0 | Binding affinity towards cloned human GluR5 subunit stably expressed in cultured... | 12127516 |
| Glutamate receptor ionotropic, kainate 2 | Ki | = | 610.0 | nM | 6.21 | Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate | 12127516 |
| Glutamate receptor ionotropic, kainate 5 | Ki | = | 12000.0 | nM | 4.92 | Binding affinity towards Kai-2 using [3]H-kainate as the radioligand | 12127516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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)00170-4 | Glutamate receptor ionotropic AMPA | 1 |
| - | 10.1016/S0960-894X(97)00170-4 | Glutamate receptor ionotropic, NMDA 2C | 1 |
| - | 10.1016/S0960-894X(97)00170-4 | Glutamate receptor ionotropic kainate | 1 |
| - | 10.1016/S0960-894X(97)00170-4 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine