Compound Detail
CHEMBL275360
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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(N)=O)cc4)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL275360 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOOUJHKGHPENGG-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
2.49
ALogP
8
HBA
3
HBD
154.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.99 | 7.99 | 10.2 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.79 | 6.79 | 161.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.17 | 6.17 | 683.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 7.75 | nM | 8.11 | Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... | 10737749 |
| Adenosine receptor A1 | Ki | = | 10.2 | nM | 7.99 | Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... | 10737749 |
| Adenosine receptor A2a | Ki | = | 39.0 | nM | 7.41 | Antagonist activity against recombinant human adenosine A2A receptor expressed i... | 10737749 |
| Adenosine receptor A1 | Ki | = | 161.0 | nM | 6.79 | Antagonist activity against recombinant human adenosine A1 receptor expressed in... | 10737749 |
| Adenosine receptor A2a | Ki | = | 683.0 | nM | 6.17 | 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 |
Data from ChEMBL 36 via Core Engine