Compound Detail
CHEMBL86533
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Nc1nc(NCC(c2ccccc2)c2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL86533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFNGBWQFRSJJRO-PSBUXNCMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
1.26
ALogP
10
HBA
5
HBD
151.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | IC50 | 5.18 | 5.18 | 6607.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 4.83 | 4.83 | 14791.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | IC50 | = | 6607.0 | nM | 5.18 | Concentration required for 50% inhibition of [3H]NECA binding on rat brain adeno... | 1875349 |
| Adenosine receptor A1 | IC50 | = | 14791.0 | nM | 4.83 | Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adeno... | 1875349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11063610 | 10.1021/jm000287a | Phosphoglycerate kinase | 1 |
| 1875349 | 10.1021/jm00112a035 | Adenosine receptor A1 | 1 |
| 1875349 | 10.1021/jm00112a035 | Adenosine A2 receptor | 1 |
| 1875349 | 10.1021/jm00112a035 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine