Compound Detail
CHEMBL2089345
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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(C#Cc3ccc(-c4ccccc4)cc3)nc21
Basic Information
| ChEMBL ID | CHEMBL2089345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHHSUJKYJJRZKL-FZNLZUNPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
548.0
MW (Da)
5.07
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.27 | 7.27 | 54.0 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 6.59 | 6.59 | 255.0 | 1 |
| Adenosine receptor A1 CHEMBL3688 | Ki | 5.96 | 5.96 | 1110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 54.0 | nM | 7.27 | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... | 23145215 |
| Adenosine receptor A3 | Ki | = | 255.0 | nM | 6.59 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 23789857 |
| Adenosine receptor A1 | Ki | = | 1110.0 | nM | 5.96 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 23789857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23145215 | 10.1021/ml300107e | Adenosine receptor A3 | 2 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A3 | 2 |
| 23145215 | 10.1021/ml300107e | Adenosine receptor A1 | 1 |
| 23145215 | 10.1021/ml300107e | Adenosine receptor A2a | 1 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A2a | 1 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine