Compound Detail
CHEMBL17294
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CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL17294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVIGNHBNZOHTOP-FMIVXFBMSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
2.12
ALogP
8
HBA
2
HBD
139.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.4 | 8.4 | 3.9 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.78 | 7.78 | 16.7 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.98 | 6.98 | 105.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.65 | 6.65 | 223.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.39 | 6.39 | 406.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 3.94 | nM | 8.4 | Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... | 10737749 |
| Adenosine receptor A2b | Ki | = | 16.7 | nM | 7.78 | Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... | 10737749 |
| Adenosine receptor A3 | Ki | = | 31.0 | nM | 7.51 | Antagonist activity against human adenosine A3 receptor expressed in HEK cells i... | 10737749 |
| Adenosine receptor A1 | Ki | = | 105.0 | nM | 6.98 | Antagonist activity against recombinant human adenosine A1 receptor expressed in... | 10737749 |
| Adenosine receptor A2a | Ki | = | 223.0 | nM | 6.65 | Antagonist activity against recombinant human adenosine A2A receptor expressed i... | 10737749 |
| Adenosine receptor A2a | Ki | = | 406.0 | nM | 6.39 | 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