Compound Detail
CHEMBL98678
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Basic Information
| ChEMBL ID | CHEMBL98678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRNSVOSEEIHNQB-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
326.7
MW (Da)
3.31
ALogP
6
HBA
1
HBD
72.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.48
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 A1 CHEMBL226 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| GABA-A receptor; anion channel CHEMBL2094107 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.59 | 7.59 | 25.8 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 5.97 | 5.97 | 1060.0 | 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 A1 | Ki | = | 3.29 | nM | 8.48 | Displacement of [3H]CHA from cloned human adenosine A1 receptor expressed in CHO... | 16335918 |
| GABA-A receptor; anion channel | Ki | = | 5.4 | nM | 8.27 | Binding affinity to BZR receptor on bovine cerebral cortex by [3H]flunitrazepam ... | 8071933 |
| Adenosine receptor A3 | Ki | = | 25.8 | nM | 7.59 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 16335918 |
| Adenosine receptor A1 | Ki | = | 1060.0 | nM | 5.97 | Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical m... | 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 A3 | 1 |
| 16335918 | 10.1021/jm0504149 | Adenosine receptor A2a | 1 |
| 16335918 | 10.1021/jm0504149 | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine