Compound Detail
CHEMBL4581448
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Basic Information
| ChEMBL ID | CHEMBL4581448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMYAPIOEGJPQDL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
0.74
ALogP
6
HBA
2
HBD
120.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.73 | 7.73 | 18.6 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.28 | 7.28 | 52.7 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.91 | 5.91 | 1220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 18.6 | nM | 7.73 | Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expres... | 30835463 |
| Adenosine receptor A2a | Ki | = | 52.7 | nM | 7.28 | Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expresse... | 30835463 |
| Adenosine receptor A1 | Ki | = | 190.0 | nM | 6.72 | Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed ... | 30835463 |
| Adenosine receptor A3 | Ki | = | 1220.0 | nM | 5.91 | Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expresse... | 30835463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Adenosine receptor A2b | 1 |
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Adenosine receptor A2a | 1 |
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Adenosine receptor A1 | 1 |
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Adenosine receptor A3 | 1 |
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine