Compound Detail
CHEMBL16787
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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL16787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFCWOAWPHAAPIH-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
3.30
ALogP
9
HBA
2
HBD
154.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.88 | 7.88 | 13.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.24 | 7.24 | 57.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.86 | 6.86 | 138.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.93 | 5.93 | 1180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 1.52 | nM | 8.82 | Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... | 10737749 |
| Adenosine receptor A1 | Ki | = | 13.1 | nM | 7.88 | Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... | 10737749 |
| Adenosine receptor A1 | Ki | = | 57.0 | nM | 7.24 | Antagonist activity against recombinant human adenosine A1 receptor expressed in... | 10737749 |
| Adenosine receptor A2a | Ki | = | 70.0 | nM | 7.16 | Antagonist activity against recombinant human adenosine A2A receptor expressed i... | 10737749 |
| Adenosine receptor A3 | Ki | = | 138.0 | nM | 6.86 | Antagonist activity against human adenosine A3 receptor expressed in HEK cells i... | 10737749 |
| Adenosine receptor A2a | Ki | = | 1180.0 | nM | 5.93 | 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