Compound Detail
CHEMBL211521
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
CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nc2c1=O
Basic Information
| ChEMBL ID | CHEMBL211521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZYVMMMONZXOCT-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
2.01
ALogP
6
HBA
3
HBD
129.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.74 | 6.74 | 183.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.53 | 6.53 | 297.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.11 | 6.11 | 769.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 3.62 | nM | 8.44 | Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor express... | 16821798 |
| Adenosine receptor A1 | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... | 16821798 |
| Adenosine receptor A1 | Ki | = | 183.0 | nM | 6.74 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 16821798 |
| Adenosine receptor A2a | Ki | = | 297.0 | nM | 6.53 | Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... | 16821798 |
| Adenosine receptor A2a | Ki | = | 769.0 | nM | 6.11 | Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed... | 16821798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821798 | 10.1021/jm060277v | Adenosine receptor A3 | 2 |
| 16821798 | 10.1021/jm060277v | Adenosine receptor A2a | 2 |
| 16821798 | 10.1021/jm060277v | Adenosine receptor A1 | 2 |
| 16821798 | 10.1021/jm060277v | Adenosine receptors; A2b & A3 | 1 |
| 16821798 | 10.1021/jm060277v | Adenosine A2 receptor | 1 |
| 16821798 | 10.1021/jm060277v | Adenosine receptors; A1 & A2b | 1 |
| 16821798 | 10.1021/jm060277v | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine