Compound Detail
CHEMBL429540
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNCCCc4ccccc4)c3)cc21
Basic Information
| ChEMBL ID | CHEMBL429540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDKYVNAMEHPVHA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
2.20
ALogP
8
HBA
3
HBD
152.3
PSA (Ų)
0.14
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, kainate 1 CHEMBL1918 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Glutamate receptor ionotropic, kainate 3 CHEMBL3684 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Glutamate receptor ionotropic, kainate 2 CHEMBL3683 | Ki | 5.21 | 5.21 | 6200.0 | 1 |
| Glutamate receptor ionotropic, kainate 5 CHEMBL2675 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, kainate 1 | Ki | = | 320.0 | nM | 6.5 | Binding affinity towards cloned human GluR5 subunit stably expressed in cultured... | 12127516 |
| Glutamate receptor ionotropic, kainate 3 | Ki | = | 1400.0 | nM | 5.85 | Binding affinity towards cloned human GluR7 subunit stably expressed in cultured... | 12127516 |
| Glutamate receptor ionotropic, kainate 2 | Ki | = | 6200.0 | nM | 5.21 | Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate | 12127516 |
| Glutamate receptor ionotropic, kainate 5 | Ki | = | 20000.0 | nM | 4.7 | Binding affinity towards cloned human Kai-2 subunit stably expressed in cultured... | 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 |
Data from ChEMBL 36 via Core Engine