Compound Detail
CHEMBL400330
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
C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NCc2ccccc2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL400330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMRVDDGTZHJXLB-OVJGHYRJSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
517.0
MW (Da)
2.77
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.24
EC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 7.24 | 5.975 | 57.0 | 2 |
| A1 adenosine receptor CHEMBL1075029 | Ki | 6.39 | 6.39 | 410.0 | 1 |
| A1 adenosine receptor CHEMBL1075029 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 57.0 | nM | 7.24 | Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane | 17933541 |
| A1 adenosine receptor | Ki | = | 410.0 | nM | 6.39 | Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane | 17933541 |
| A1 adenosine receptor | EC50 | = | 5000.0 | nM | 5.3 | Agonist activity at adenosine A1 receptor in pig cortical membrane assessed as s... | 17933541 |
| Adenosine receptor A1 | Ki | = | 19300.0 | nM | 4.71 | Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membr... | 17933541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17933541 | 10.1016/j.bmc.2007.09.035 | A1 adenosine receptor | 4 |
| 17933541 | 10.1016/j.bmc.2007.09.035 | Adenosine receptor A1 | 2 |
Data from ChEMBL 36 via Core Engine