Compound Detail
CHEMBL294675
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
O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL294675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDPOJHPANAAIDO-PDPLOHQNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
0.96
ALogP
11
HBA
4
HBD
152.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.99 | 6.99 | 102.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.35 | 6.35 | 443.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 102.0 | nM | 6.99 | Binding affinity at rat Adenosine A1 receptor in the absence of GTP | 11960496 |
| Adenosine receptor A1 | Ki | = | 443.0 | nM | 6.35 | 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 | 3 |
Data from ChEMBL 36 via Core Engine