Compound Detail
CHEMBL105100
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Basic Information
| ChEMBL ID | CHEMBL105100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSJQHPSSYYSCPO-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
1.48
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.82
Ki 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Kd | 8.82 | 8.82 | 1.5 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Kd | = | 1.5 | nM | 8.82 | Binding affinity to human adenosine A1R expressed in CHO cells membrane | 36173355 |
| Adenosine receptor A1 | Ki | = | 1400.0 | nM | 5.85 | Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... | 1501234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1501234 | 10.1021/jm00094a022 | Rattus norvegicus | 9 |
| 36173355 | 10.1021/acs.jmedchem.2c01123 | Adenosine receptor A1 | 4 |
| 1501234 | 10.1021/jm00094a022 | Adenosine receptor A1 | 1 |
| 1501234 | 10.1021/jm00094a022 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine