Compound Detail
CHEMBL2089346
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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3ccccc3)nc(C#Cc3ccccc3)nc21
Basic Information
| ChEMBL ID | CHEMBL2089346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYDDTVMINURRAI-IRYUZJHDSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
2.79
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.7 | 7.7 | 20.0 | 3 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 6.32 | 6.32 | 480.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 20.0 | nM | 7.7 | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... | 23145215 |
| Adenosine receptor A3 | Ki | = | 20.0 | nM | 7.7 | Antagonist activity at A3 adenosine receptor (unknown origin) assessed as inhibi... | 23597047 |
| Adenosine receptor A3 | Ki | = | 20.0 | nM | 7.7 | Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 ... | 32271569 |
| Adenosine receptor A3 | Ki | = | 480.0 | nM | 6.32 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 23789857 |
| Adenosine receptor A3 | Ki | = | 480.0 | nM | 6.32 | Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 ... | 32271569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A3 | 3 |
| 23145215 | 10.1021/ml300107e | Adenosine receptor A3 | 2 |
| 32271569 | 10.1021/acs.jmedchem.0c00235 | Adenosine receptor A3 | 2 |
| 23145215 | 10.1021/ml300107e | Adenosine receptor A1 | 1 |
| 23145215 | 10.1021/ml300107e | Adenosine receptor A2a | 1 |
| 23145215 | 10.1021/ml300107e | Adenosine receptor A2b | 1 |
| 23597047 | 10.1021/jm400422s | Adenosine receptor A3 | 1 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A2a | 1 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A1 | 1 |
| 32271569 | 10.1021/acs.jmedchem.0c00235 | Adenosine receptor A1 | 1 |
| 32271569 | 10.1021/acs.jmedchem.0c00235 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine