Compound Detail
CHEMBL52648
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1C
Basic Information
| ChEMBL ID | CHEMBL52648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGMDVFNUKCVJLD-DSPLJNTKSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
1.85
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 9.14 | 7.984 | 0.7 | 5 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.86 | 6.86 | 137.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.43 | 5.43 | 3680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.73 | nM | 9.14 | GTP-induced shift at rat Adenosine A1 receptor (A1AR) | 11960496 |
| Adenosine receptor A1 | Ki | = | 17.0 | nM | 7.77 | Binding affinity at rat Adenosine A1 receptor in the presence of GTP | 11960496 |
| Adenosine receptor A1 | Ki | = | 17.4 | nM | 7.76 | Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat... | 9371242 |
| Adenosine receptor A1 | Ki | = | 23.6 | nM | 7.63 | Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat ... | 9371242 |
| Adenosine receptor A1 | Ki | = | 24.0 | nM | 7.62 | Binding affinity at rat Adenosine A1 receptor in the absence of GTP | 11960496 |
| Adenosine receptor A1 | Ki | = | 137.0 | nM | 6.86 | Binding affinity at human Adenosine A1 receptor expressed in CHO cells | 11960496 |
| Adenosine receptor A2a | Ki | = | 3680.0 | nM | 5.43 | Affinity for adenosine A2a receptor was determined on rat striatal membrane usin... | 9371242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11960496 | 10.1021/jm0110439 | Adenosine receptor A1 | 5 |
| 9371242 | 10.1021/jm970176k | Adenosine receptor A1 | 3 |
| 9371242 | 10.1021/jm970176k | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine