Compound Detail
CHEMBL2093998
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@H](C)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2093998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRBJUWFKSUZISJ-UQDAOCEXSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
0.62
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.37
IC50 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Canis familiaris CHEMBL373 | EC50 | 8.37 | 8.37 | 4.3 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | EC50 | 6.01 | 6.01 | 980.0 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 2.4 | nM | 8.62 | Potency against rat brain adenosine A1 receptor | 3018244 |
| Canis familiaris | EC50 | = | 4.3 | nM | 8.37 | Coronary vasoactivity in dogs | 3018244 |
| Adenosine A2 receptor | EC50 | = | 980.0 | nM | 6.01 | Potency against PC12 cell A2 adenosine receptor by adenylate cyclase activation | 3018244 |
| Adenosine A2 receptor | EC50 | = | 3100.0 | nM | 5.51 | Potency against human platelet A2 adenosine receptor | 3018244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3018244 | 10.1021/jm00159a020 | Adenosine A2 receptor | 2 |
| 3018244 | 10.1021/jm00159a020 | Canis familiaris | 1 |
| 3018244 | 10.1021/jm00159a020 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine