Compound Detail
CHEMBL7608
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Basic Information
| ChEMBL ID | CHEMBL7608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMXFJDUFWZQJCE-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
252.2
MW (Da)
2.24
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.6
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.82 | 7.82 | 15.3 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.6 | 7.1 | 25.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.48 | 7.05 | 33.0 | 2 |
| GABA-A receptor; anion channel CHEMBL2094107 | Ki | 7.25 | 7.25 | 56.0 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 6.58 | 6.58 | 261.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | IC50 | = | 15.3 | nM | 7.82 | Antagonist activity at human A2B receptor expressed in CHO cells assessed as inh... | 22257095 |
| Adenosine receptor A1 | Ki | = | 25.0 | nM | 7.6 | Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell... | 22257095 |
| Adenosine receptor A2a | Ki | = | 33.0 | nM | 7.48 | Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell... | 22257095 |
| GABA-A receptor; anion channel | Ki | = | 56.0 | nM | 7.25 | Displacement of [3H]- Ro.15-1788 from GABA-A central Benzodiazepine receptor (Bz... | 10633040 |
| Adenosine receptor A2a | Ki | = | 241.0 | nM | 6.62 | Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal m... | 11462973 |
| Adenosine receptor A1 | Ki | = | 251.19 | nM | 6.6 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 16279775 |
| Adenosine receptor A1 | Ki | = | 261.0 | nM | 6.58 | Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cor... | 11462973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10633040 | 10.1021/jm991131h | GABA-A receptor; anion channel | 4 |
| 11462973 | 10.1021/jm001054m | Adenosine receptor A1 | 1 |
| 11462973 | 10.1021/jm001054m | Adenosine receptor A2a | 1 |
| 16279775 | 10.1021/jm050407k | Adenosine receptor A1 | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A3 | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A2b | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A2a | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine