Compound Detail
CHEMBL2113399
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(C)(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUGNPNQJJOBKPP-CPJKPBJPSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
-0.58
ALogP
10
HBA
5
HBD
168.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.34
Ki 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.49 | 7.49 | 32.7 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | EC50 | 6.34 | 6.34 | 456.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | EC50 | 5.61 | 5.61 | 2430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 1.7 | nM | 8.77 | Affinity for the adenosine A2 receptor was evaluated in a competition assay in r... | 8201607 |
| Adenosine receptor A1 | Ki | = | 32.7 | nM | 7.49 | Affinity for adenosine A1 receptor assayed in a competition assay in rat brain u... | 8201607 |
| Adenosine A2 receptor | EC50 | = | 456.0 | nM | 6.34 | Negative chronotropic activity via A2 Adenosine receptor was tested monitoring v... | 8201607 |
| Adenosine receptor A1 | EC50 | = | 2430.0 | nM | 5.61 | Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneo... | 8201607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8201607 | 10.1021/jm00037a024 | Adenosine receptor A1 | 2 |
| 8201607 | 10.1021/jm00037a024 | Adenosine A2 receptor | 2 |
| 8201607 | 10.1021/jm00037a024 | Adenosine receptor A2a | 1 |
| 8201607 | 10.1021/jm00037a024 | Adenosine receptors; A1 & A2 | 1 |
| 8201607 | 10.1021/jm00037a024 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine