Compound Detail
CHEMBL2113601
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CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSC(C)C)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL2113601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAMDKBQLXPYWQW-BGIGGGFGSA-N |
4
Targets
4
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)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.12
EC50 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.12 | 7.12 | 75.4 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.9 | 5.9 | 1270.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 75.4 | nM | 7.12 | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... | 11784146 |
| Adenosine receptor A2a | Ki | = | 220.0 | nM | 6.66 | Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-24... | 11784146 |
| Adenosine receptor A1 | Ki | = | 1270.0 | nM | 5.9 | Ability to displace [3H]DPCPX from Adenosine A1 receptor in rat cortical membran... | 11784146 |
| Adenosine receptor A2a | EC50 | = | 3600.0 | nM | 5.44 | 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