Compound Detail
CHEMBL331111
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
Basic Information
| ChEMBL ID | CHEMBL331111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQQDQTRQZFWLNZ-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
3.02
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.74
IC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.74 | 9.74 | 0.2 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.4 | 6.4 | 398.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.05 | 6.05 | 892.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.99 | 5.99 | 1030.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 5.8 | 5.8 | 1600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.18 | nM | 9.74 | Binding affinity for human adenosine A3 receptor expressed in HEK293 cells | 15109629 |
| Adenosine receptor A3 | Ki | = | 0.18 | nM | 9.74 | Inhibition of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in ... | 12166943 |
| Adenosine receptor A1 | Ki | = | 398.0 | nM | 6.4 | Inhibition of [3H]DPCPX binding to human Adenosine A1 receptor expressed in CHO ... | 12166943 |
| Adenosine receptor A2a | Ki | = | 892.0 | nM | 6.05 | Inhibition of [3H]CGS-21680 binding to human Adenosine A2a receptor expressed in... | 12166943 |
| Adenosine receptor A2b | Ki | = | 1030.0 | nM | 5.99 | Inhibition of [3H]DPCPX binding to human Adenosine A2B receptor expressed in HEK... | 12166943 |
| Adenosine receptor A2a | IC50 | = | 1600.0 | nM | 5.8 | Binding affinity for human adenosine A2A receptor expressed in HEK293 cells | 15109629 |
| Adenosine receptor A2a | IC50 | = | 1600.0 | nM | 5.8 | Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed ... | 12166943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109629 | 10.1016/j.bmcl.2004.03.010 | Adenosine receptor A3 | 2 |
| 15109629 | 10.1016/j.bmcl.2004.03.010 | Adenosine receptors; A2a & A3 | 2 |
| 12166943 | 10.1021/jm010570p | Adenosine receptor A2a | 2 |
| 12166943 | 10.1021/jm010570p | Adenosine receptor A3 | 2 |
| 12166943 | 10.1021/jm010570p | Adenosine receptors; A2a & A3 | 2 |
| 15203147 | 10.1016/j.bmcl.2004.05.007 | No relevant target | 1 |
| 15203147 | 10.1016/j.bmcl.2004.05.007 | Adenosine receptor A3 | 1 |
| 15203147 | 10.1016/j.bmcl.2004.05.007 | Adenosine receptor A2a | 1 |
| 15203147 | 10.1016/j.bmcl.2004.05.007 | Adenosine receptors; A2a & A3 | 1 |
| 15109629 | 10.1016/j.bmcl.2004.03.010 | Adenosine receptor A2a | 1 |
| 15109629 | 10.1016/j.bmcl.2004.03.010 | Adenosine receptors; A1 & A3 | 1 |
| 15109629 | 10.1016/j.bmcl.2004.03.010 | Adenosine receptors; A2b & A3 | 1 |
| 12166943 | 10.1021/jm010570p | Adenosine receptor A1 | 1 |
| 12166943 | 10.1021/jm010570p | Adenosine receptor A2b | 1 |
| 12166943 | 10.1021/jm010570p | Adenosine receptors; A1 & A3 | 1 |
| 12166943 | 10.1021/jm010570p | Adenosine receptors; A2b & A3 | 1 |
Data from ChEMBL 36 via Core Engine