Compound Detail
CHEMBL391031
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Basic Information
| ChEMBL ID | CHEMBL391031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRIDKZJMYUERAT-NNBIHLJJSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
-1.26
ALogP
10
HBA
5
HBD
137.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.29
IC50 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.29 | 7.29 | 51.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 35.0 | nM | 7.46 | Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed a... | 17967536 |
| Adenosine receptor A1 | Ki | = | 51.0 | nM | 7.29 | Displacement of [3H]CPX from adenosine A1 receptor expressed in DDT1 MF2 cells | 17967536 |
| Adenosine receptor A2a | Ki | = | 7800.0 | nM | 5.11 | Displacement of [3H]ZM-241385 from adenosine A2A receptor expressed in PC12 cell... | 17967536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17967536 | 10.1016/j.bmcl.2007.10.028 | Adenosine receptor A1 | 3 |
| 17967536 | 10.1016/j.bmcl.2007.10.028 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine