Compound Detail
CHEMBL316824
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Basic Information
| ChEMBL ID | CHEMBL316824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBJMHOHGXKHALS-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
286.7
MW (Da)
2.90
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.22
Kd 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL2094107 | Kd | 8.74 | 8.74 | 1.8 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| GABA-A receptor; anion channel CHEMBL2094107 | Ki | 7.84 | 7.84 | 14.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.56 | 5.56 | 2740.0 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 5.44 | 5.44 | 3660.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.29 | 5.29 | 5160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | Kd | = | 1.8 | nM | 8.74 | Displacement of [3H]flunitrazepam from bovine brain membranes at 0.2 nM. | 8071933 |
| Adenosine receptor A3 | Ki | = | 6.0 | nM | 8.22 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 16335918 |
| GABA-A receptor; anion channel | Ki | = | 14.5 | nM | 7.84 | Binding affinity to BZR receptor on bovine cerebral cortex by [3H]flunitrazepam ... | 8071933 |
| Adenosine receptor A1 | Ki | = | 2740.0 | nM | 5.56 | Displacement of [3H]CHA from cloned human adenosine A1 receptor expressed in CHO... | 16335918 |
| Adenosine receptor A1 | Ki | = | 3660.0 | nM | 5.44 | Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical m... | 16335918 |
| Adenosine receptor A2a | Ki | = | 5160.0 | nM | 5.29 | Displacement of [3H]CGS 21680 from adenosine A2A receptor in bovine striatal mem... | 16335918 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8071933 | 10.1021/jm00044a004 | GABA-A receptor; anion channel | 3 |
| 16335918 | 10.1021/jm0504149 | Adenosine receptor A1 | 2 |
| 16335918 | 10.1021/jm0504149 | Adenosine receptor A2a | 2 |
| 16335918 | 10.1021/jm0504149 | Adenosine receptors; A1 & A3 | 2 |
| 16335918 | 10.1021/jm0504149 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine