Compound Detail
CHEMBL2113519
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Basic Information
| ChEMBL ID | CHEMBL2113519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGEBVSZZNFOIRB-UUOKFMHZSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
393.1
MW (Da)
-1.38
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.53
EC50 1 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.53 | 6.53 | 297.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 297.0 | nM | 6.53 | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... | 11784146 |
| Adenosine receptor A2a | Ki | = | 4200.0 | nM | 5.38 | Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-24... | 11784146 |
| Adenosine receptor A2a | EC50 | = | 5400.0 | nM | 5.27 | G-protein activation in human Adenosine A2A receptor expressed in CHO cells usin... | 11784146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873575 | 10.1016/s0960-894x(98)00452-1 | ADMET | 4 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A2a | 3 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A3 | 2 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine