Compound Detail
CHEMBL5171835
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
CC(C)c1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL5171835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEHPEMPIIGZAPY-DNSZXJMNSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
2.11
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.87
Ki 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | EC50 | 7.87 | 7.87 | 13.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.77 | 5.77 | 1698.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | EC50 | = | 13.49 | nM | 7.87 | Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... | 36270633 |
| Adenosine receptor A1 | Ki | = | 1698.24 | nM | 5.77 | Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... | 36270633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36270633 | 10.1021/acs.jmedchem.2c01414 | Adenosine receptor A1 | 3 |
Data from ChEMBL 36 via Core Engine