Compound Detail
CHEMBL88070
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Nc1nc(NCCc2ccc(CCC(=O)O)cc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL88070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZXWQOIRBVHQTI-WLEDDMDJSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
-0.31
ALogP
11
HBA
6
HBD
188.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.95
IC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094257 | EC50 | 7.95 | 7.95 | 11.2 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 4.9 | 4.9 | 12589.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | EC50 | = | 11.22 | nM | 7.95 | Tested for adenosine A2 receptor agonistic activity by determining coronary vaso... | 1469688 |
| Adenosine A2 receptor | IC50 | = | 74.0 | nM | 7.13 | Concentration required for 50% inhibition of [3H]NECA binding on rat brain adeno... | 1875349 |
| Adenosine receptor A1 | IC50 | = | 12589.0 | nM | 4.9 | Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adeno... | 1875349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1875349 | 10.1021/jm00112a035 | Rattus norvegicus | 7 |
| 1469688 | 10.1021/jm00102a008 | Adenosine receptor A1 | 1 |
| 1469688 | 10.1021/jm00102a008 | Adenosine A2 receptor | 1 |
| 1469688 | 10.1021/jm00102a008 | Adenosine receptors; A1 & A2 | 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