Compound Detail
CHEMBL573269
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL573269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANVULPCYYRRANV-KSVNGYGVSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
-0.23
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.37
EC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.37 | 9.37 | 0.4 | 2 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 6.72 | 6.72 | 190.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.28 | 5.28 | 5310.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 4.9 | 4.9 | 12700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.43 | nM | 9.37 | Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... | 19839592 |
| Adenosine receptor A3 | Ki | = | 0.4266 | nM | 9.37 | Binding affinity to human adenosine A3 receptor | 20943397 |
| Adenosine receptor A3 | EC50 | = | 190.0 | nM | 6.72 | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cel... | 19839592 |
| Adenosine receptor A1 | Ki | = | 5310.0 | nM | 5.28 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 19839592 |
| Adenosine receptor A2a | Ki | = | 12700.0 | nM | 4.9 | Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... | 19839592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19839592 | 10.1021/jm900754g | Adenosine receptor A3 | 4 |
| 19839592 | 10.1021/jm900754g | Adenosine receptor A1 | 1 |
| 19839592 | 10.1021/jm900754g | Adenosine receptor A2a | 1 |
| 19839592 | 10.1021/jm900754g | Adenosine receptors; A1 & A3 | 1 |
| 19839592 | 10.1021/jm900754g | Unchecked | 1 |
| 20943397 | 10.1016/j.bmc.2010.09.038 | Unchecked | 1 |
| 20943397 | 10.1016/j.bmc.2010.09.038 | Adenosine receptors; A1 & A3 | 1 |
| 20943397 | 10.1016/j.bmc.2010.09.038 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine