Compound Detail
CHEMBL2326842
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1nc(N/N=C/c2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2326842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFRIPBAEDXQEHL-KFFALWPESA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
419.8
MW (Da)
0.12
ALogP
11
HBA
5
HBD
163.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.35
Ki 3 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094257 | EC50 | 8.35 | 8.35 | 4.5 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.79 | 7.79 | 16.1 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.14 | 7.14 | 71.9 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.97 | 6.97 | 108.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 6.31 | 6.31 | 493.0 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | EC50 | 4.85 | 4.85 | 14125.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | EC50 | = | 4.467 | nM | 8.35 | Tested for adenosine A2 receptor agonistic activity by determining coronary vaso... | 1469688 |
| Adenosine receptor A2a | Ki | = | 16.1 | nM | 7.79 | Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal m... | 23245803 |
| Adenosine receptor A3 | Ki | = | 71.9 | nM | 7.14 | Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... | 23245803 |
| Adenosine receptor A1 | Ki | = | 108.0 | nM | 6.97 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... | 23245803 |
| Adenosine receptor A2a | EC50 | = | 493.0 | nM | 6.31 | Agonist activity at human recombinant adenosine A2A receptor expressed in CHO ce... | 23245803 |
| Adenosine receptor A1 | EC50 | = | 14125.38 | nM | 4.85 | Tested for adenosine A1 receptor agonistic activity by determining concentration... | 1469688 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23245803 | 10.1016/j.bmc.2012.11.021 | Adenosine receptor A2b | 2 |
| 23245803 | 10.1016/j.bmc.2012.11.021 | Adenosine receptor A2a | 2 |
| 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 |
| 23245803 | 10.1016/j.bmc.2012.11.021 | Adenosine receptor A3 | 1 |
| 23245803 | 10.1016/j.bmc.2012.11.021 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine