Compound Detail
CHEMBL2042299
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(N)cc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2042299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGZBBSGVGDLNCI-QCUYGVNKSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
-0.60
ALogP
11
HBA
6
HBD
186.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.85
IC50 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 6.9 | 6.9 | 126.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 6.85 | 6.85 | 141.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 6.49 | 6.49 | 326.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | EC50 | = | 14.0 | nM | 7.85 | Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed... | 22432713 |
| Adenosine receptor A2b | EC50 | = | 126.0 | nM | 6.9 | Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed... | 22432713 |
| Adenosine receptor A3 | IC50 | = | 141.0 | nM | 6.85 | Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed ... | 22432713 |
| Adenosine receptor A1 | IC50 | = | 326.0 | nM | 6.49 | Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed ... | 22432713 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22432713 | 10.1021/jm300206u | Unchecked | 2 |
| 22432713 | 10.1021/jm300206u | Adenosine receptor A2a | 1 |
| 22432713 | 10.1021/jm300206u | Adenosine receptor A2b | 1 |
| 22432713 | 10.1021/jm300206u | Adenosine receptor A1 | 1 |
| 22432713 | 10.1021/jm300206u | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine