Compound Detail
CHEMBL3085836
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Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(OCc4ccccc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
Basic Information
| ChEMBL ID | CHEMBL3085836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWFHUJVMOKFPIG-SMCSSUOZSA-N |
| Parent Compound | CHEMBL3139586 |
| Active Moiety | CHEMBL3139586 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.06
ALogP
7
HBA
3
HBD
122.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, kainate 1 CHEMBL1918 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Glutamate receptor 2 CHEMBL4016 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, kainate 1 | Ki | = | 160.0 | nM | 6.8 | Displacement of [3H]ATPA from human Gluk1 receptor | 24140446 |
| Glutamate receptor 2 | Ki | = | 17000.0 | nM | 4.77 | Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown orig... | 24140446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24140446 | 10.1016/j.bmcl.2013.09.045 | Rattus norvegicus | 1 |
| 24140446 | 10.1016/j.bmcl.2013.09.045 | Glutamate receptor 2 | 1 |
| 24140446 | 10.1016/j.bmcl.2013.09.045 | Glutamate receptor ionotropic, kainate 1 | 1 |
Data from ChEMBL 36 via Core Engine