Compound Detail
CHEMBL2113604
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CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL2113604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNYFHBDEEQGDOH-BGIGGGFGSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
1.71
ALogP
9
HBA
3
HBD
119.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.05
EC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.05 | 7.05 | 88.3 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 88.3 | nM | 7.05 | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... | 11784146 |
| Adenosine receptor A2a | Ki | = | 170.0 | nM | 6.77 | Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-24... | 11784146 |
| Adenosine receptor A2a | EC50 | = | 800.0 | nM | 6.1 | 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