Compound Detail
CHEMBL16534
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)c2nc(-c3ccc(OCC(=O)Nc4cccc(C(C)=O)c4)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL16534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSQNPGQGZQBMQL-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
3.59
ALogP
8
HBA
2
HBD
128.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.23 | 7.23 | 58.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.63 | 6.63 | 234.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.45 | 6.45 | 352.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.36 | 6.36 | 439.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.02 | 6.02 | 949.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 4.92 | nM | 8.31 | Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... | 10737749 |
| Adenosine receptor A2a | Ki | = | 58.9 | nM | 7.23 | Antagonist activity against recombinant human adenosine A2A receptor expressed i... | 10737749 |
| Adenosine receptor A1 | Ki | = | 234.0 | nM | 6.63 | Antagonist activity against recombinant human adenosine A1 receptor expressed in... | 10737749 |
| Adenosine receptor A3 | Ki | = | 352.0 | nM | 6.45 | Antagonist activity against human adenosine A3 receptor expressed in HEK cells i... | 10737749 |
| Adenosine receptor A1 | Ki | = | 439.0 | nM | 6.36 | Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... | 10737749 |
| Adenosine receptor A2a | Ki | = | 949.0 | nM | 6.02 | Antagonist activity against adenosine A2A receptor in rat striatal membrane in p... | 10737749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737749 | 10.1021/jm990421v | Adenosine receptor A1 | 2 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A2a | 2 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A2b | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A3 | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine receptors; A1 & A2b | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine A2 receptor | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine receptors; A2b & A3 | 1 |
Data from ChEMBL 36 via Core Engine