Compound Detail
CHEMBL397821
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Basic Information
| ChEMBL ID | CHEMBL397821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHIGIWGZMLKLAP-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
311.7
MW (Da)
2.24
ALogP
6
HBA
1
HBD
77.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.48 | 7.48 | 33.2 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.98 | 6.98 | 104.2 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.31 | 6.31 | 493.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 33.2 | nM | 7.48 | Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO ce... | 17927167 |
| Adenosine receptor A3 | Ki | = | 33.2 | nM | 7.48 | Antagonist activity at human adenosine A3 receptor | 21511471 |
| Adenosine receptor A1 | Ki | = | 104.2 | nM | 6.98 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 17927167 |
| Adenosine receptor A2a | Ki | = | 493.3 | nM | 6.31 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 17927167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17927167 | 10.1021/jm0708376 | Adenosine receptor A1 | 1 |
| 17927167 | 10.1021/jm0708376 | Adenosine receptor A3 | 1 |
| 17927167 | 10.1021/jm0708376 | Adenosine receptor A2a | 1 |
| 17927167 | 10.1021/jm0708376 | Unchecked | 1 |
| 21511471 | 10.1016/j.bmcl.2011.03.073 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine