Compound Detail
CHEMBL2113532
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CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL2113532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLFDUZLAHVXVDL-QCUYGVNKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
-0.15
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.87 | 6.87 | 136.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 2.6 | nM | 8.59 | Binding affinity against adenosine A2 receptor from rat striatum using [3H]NECA ... | 1495019 |
| Adenosine receptor A1 | Ki | = | 136.0 | nM | 6.87 | Binding affinity against adenosine A1 receptor from rat brain membranes using [3... | 1495019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1495019 | 10.1021/jm00093a022 | Rattus norvegicus | 2 |
| 1495019 | 10.1021/jm00093a022 | Adenosine receptor A1 | 1 |
| 1495019 | 10.1021/jm00093a022 | Adenosine A2 receptor | 1 |
| 1495019 | 10.1021/jm00093a022 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine