Compound Detail
CHEMBL105913
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Basic Information
| ChEMBL ID | CHEMBL105913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHWOTOQPRYZNAV-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
290.3
MW (Da)
3.16
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.04 | 7.04 | 90.2 | 2 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 6.62 | 6.62 | 238.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.97 | 5.7 | 1060.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 40.0 | nM | 7.4 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 17665891 |
| Adenosine receptor A3 | Ki | = | 90.2 | nM | 7.04 | Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor ex... | 10956220 |
| Adenosine receptor A3 | Ki | = | 90.2 | nM | 7.04 | Antagonist activity at human adenosine A3 receptor | 21511471 |
| Adenosine receptor A1 | Ki | = | 238.0 | nM | 6.62 | Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brai... | 10956220 |
| Adenosine receptor A2a | Ki | = | 1060.0 | nM | 5.97 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 17665891 |
| Adenosine receptor A2a | Ki | = | 3700.0 | nM | 5.43 | Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bo... | 10956220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956220 | 10.1021/jm000936i | Adenosine receptor A1 | 1 |
| 10956220 | 10.1021/jm000936i | Adenosine receptor A2a | 1 |
| 10956220 | 10.1021/jm000936i | Adenosine receptor A3 | 1 |
| 17665891 | 10.1021/jm070123v | Adenosine receptor A1 | 1 |
| 17665891 | 10.1021/jm070123v | Adenosine receptor A2a | 1 |
| 21511471 | 10.1016/j.bmcl.2011.03.073 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine