Compound Detail
CHEMBL2042298
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2042298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQERKZWKUCVXID-QCUYGVNKSA-N |
6
Targets
6
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
-0.18
ALogP
10
HBA
5
HBD
160.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.92
IC50 2 meas. best 6.98
Ki 2 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 8.01 | 8.01 | 9.7 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 6.95 | 6.95 | 112.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 6.84 | 6.84 | 145.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.33 | 6.33 | 473.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 9.7 | nM | 8.01 | Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal mem... | 2362269 |
| Adenosine receptor A2a | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed... | 22432713 |
| Adenosine receptor A3 | IC50 | = | 104.0 | nM | 6.98 | Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed ... | 22432713 |
| Adenosine receptor A1 | IC50 | = | 112.0 | nM | 6.95 | Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed ... | 22432713 |
| Adenosine receptor A2b | EC50 | = | 145.0 | nM | 6.84 | Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed... | 22432713 |
| Adenosine receptor A1 | Ki | = | 473.0 | nM | 6.33 | Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreat... | 2362269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2362269 | 10.1021/jm00169a015 | Rattus norvegicus | 2 |
| 22432713 | 10.1021/jm300206u | Unchecked | 2 |
| 2362269 | 10.1021/jm00169a015 | Adenosine receptor A1 | 1 |
| 2362269 | 10.1021/jm00169a015 | Adenosine A2 receptor | 1 |
| 2362269 | 10.1021/jm00169a015 | Unchecked | 1 |
| 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