Compound Detail
CHEMBL17202
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CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)Nc4ccccc4C(C)=O)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL17202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAYAXEYKWMOSAT-NTCAYCPXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.23
ALogP
7
HBA
2
HBD
118.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 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 | 8.12 | 8.12 | 7.7 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.92 | 6.92 | 121.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.84 | 6.84 | 143.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 3.65 | nM | 8.44 | Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... | 10737749 |
| Adenosine receptor A1 | Ki | = | 7.67 | nM | 8.12 | Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... | 10737749 |
| Adenosine receptor A3 | Ki | = | 121.0 | nM | 6.92 | Antagonist activity against human adenosine A3 receptor expressed in HEK cells i... | 10737749 |
| Adenosine receptor A2a | Ki | = | 143.0 | nM | 6.84 | 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 | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A2a | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A2b | 1 |
| 10737749 | 10.1021/jm990421v | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine