Compound Detail
CHEMBL113518
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Basic Information
| ChEMBL ID | CHEMBL113518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAKWSLSTUWRCOM-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
3.35
ALogP
6
HBA
0
HBD
65.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.81
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.81 | 6.36 | 156.0 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | IC50 | = | 10.0 | nM | 8.0 | Antagonist activity at human A2B receptor expressed in CHO cells assessed as inh... | 22257095 |
| Adenosine receptor A2a | Ki | = | 156.0 | nM | 6.81 | Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell... | 22257095 |
| Adenosine receptor A1 | Ki | = | 990.0 | nM | 6.0 | Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cor... | 11462973 |
| Adenosine receptor A1 | Ki | = | 1000.0 | nM | 6.0 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 16279775 |
| Adenosine receptor A2a | Ki | = | 1236.0 | nM | 5.91 | Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal m... | 11462973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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