Compound Detail
CHEMBL604818
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CCNC(=O)[C@H]1OC(n2cnc3c(NCC(c4cc(OC)cc(OC)c4)c4ccccc4C)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL604818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSYVJKHLYZUJCH-DHQAAVNDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
2.15
ALogP
11
HBA
4
HBD
152.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.68 | 6.68 | 207.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 5.6 | nM | 8.25 | Binding affinity at adenosine A2 receptor from rat striatal membranes by [3H]NEC... | 3385722 |
| Adenosine receptor A1 | Ki | = | 207.0 | nM | 6.68 | Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyc... | 3385722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3385722 | 10.1021/jm00402a004 | Adenosine receptor A1 | 1 |
| 3385722 | 10.1021/jm00402a004 | Adenosine A2 receptor | 1 |
| 3385722 | 10.1021/jm00402a004 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine