Compound Detail
CHEMBL53795
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C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1CCCC[C@H]1C(=O)c1cccs1
Basic Information
| ChEMBL ID | CHEMBL53795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTJGALBVNCTAAQ-IMMHMDRLSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
538.7
MW (Da)
3.69
ALogP
10
HBA
3
HBD
131.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 9.14 | 7.77 | 0.7 | 3 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.01 | 6.01 | 971.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.72 | nM | 9.14 | GTP-induced shift at rat Adenosine A1 receptor (A1AR) | 11960496 |
| Adenosine receptor A1 | Ki | = | 70.0 | nM | 7.16 | Binding affinity at rat Adenosine A1 receptor in the presence of GTP | 11960496 |
| Adenosine receptor A1 | Ki | = | 98.0 | nM | 7.01 | Binding affinity at rat Adenosine A1 receptor in the absence of GTP | 11960496 |
| Adenosine receptor A1 | Ki | = | 971.0 | nM | 6.01 | Binding affinity at human Adenosine A1 receptor expressed in CHO cells | 11960496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11960496 | 10.1021/jm0110439 | Adenosine receptor A1 | 5 |
Data from ChEMBL 36 via Core Engine