Compound Detail
CHEMBL36867
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Basic Information
| ChEMBL ID | CHEMBL36867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLDHUFPWURKGLI-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
1.78
ALogP
7
HBA
3
HBD
113.1
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 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.13 | 7.285 | 7.5 | 2 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.86 | 6.86 | 138.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.46 | 5.46 | 3500.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.76 | 4.76 | 17300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 7.46 | nM | 8.13 | Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in H... | 12014951 |
| Adenosine receptor A2b | Ki | = | 138.0 | nM | 6.86 | Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... | 12014951 |
| Adenosine receptor A1 | Ki | = | 360.0 | nM | 6.44 | Binding affinity against A1 adenosine receptors of the central nervous system | 3016270 |
| Adenosine A2 receptor | Ki | = | 3500.0 | nM | 5.46 | Binding affinity against A2 adenosine receptors of the central nervous system | 3016270 |
| Adenosine receptor A2a | Ki | = | 17300.0 | nM | 4.76 | Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement. | 12014951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A2b | 1 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A1 | 1 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A2a | 1 |
| 3016270 | 10.1021/jm00158a034 | Adenosine receptor A1 | 1 |
| 3016270 | 10.1021/jm00158a034 | Adenosine A2 receptor | 1 |
| 3016270 | 10.1021/jm00158a034 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine