Compound Detail
CHEMBL2113581
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CCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/CC(C)C)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBMRAKBRTSQFJZ-DXALFEDPSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
1.61
ALogP
11
HBA
4
HBD
143.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.16
EC50 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.16 | 6.16 | 697.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 4.89 | 4.89 | 12900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 697.0 | nM | 6.16 | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... | 11784146 |
| Adenosine receptor A2a | Ki | = | 1500.0 | nM | 5.82 | Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-24... | 11784146 |
| Adenosine receptor A2a | EC50 | = | 12900.0 | nM | 4.89 | G-protein activation in human Adenosine A2A receptor expressed in CHO cells usin... | 11784146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11784146 | 10.1021/jm010952v | Adenosine receptor A2a | 3 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A3 | 2 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine