Compound Detail
CHEMBL2112631
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O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL2112631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVDPKVMGEBDGBC-UNMKOGDSSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
1.14
ALogP
11
HBA
4
HBD
177.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.13 | 6.11 | 740.0 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.16 | 5.16 | 6850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 740.0 | nM | 6.13 | Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat... | 9371242 |
| Adenosine receptor A1 | Ki | = | 820.0 | nM | 6.09 | Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat ... | 9371242 |
| Adenosine receptor A2a | Ki | = | 6850.0 | nM | 5.16 | Affinity for adenosine A2a receptor was determined on rat striatal membrane usin... | 9371242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9371242 | 10.1021/jm970176k | Adenosine receptor A1 | 3 |
| 9371242 | 10.1021/jm970176k | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine