Compound Detail
CHEMBL444281
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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL444281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOXCQJMAPNFAQR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
3.10
ALogP
8
HBA
3
HBD
131.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 8.39 | 8.31 | 4.1 | 2 |
| Adenosine A2 receptor CHEMBL2094257 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.2 | 7.2 | 63.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 3.71 | nM | 8.43 | Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... | 10737749 |
| Adenosine receptor A1 | Ki | = | 4.1 | nM | 8.39 | Binding affinity towards adenosine A1 receptor in rat cerebral cortical membrane... | 2993622 |
| Adenosine receptor A1 | Ki | = | 5.88 | nM | 8.23 | Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... | 10737749 |
| Adenosine A2 receptor | Ki | = | 62.0 | nM | 7.21 | Binding affinity against A2 adenosine receptor in guinea pig cerebral cortical s... | 2993622 |
| Adenosine receptor A2a | Ki | = | 63.3 | nM | 7.2 | 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 |
| 2993622 | 10.1021/jm00147a038 | Adenosine receptor A1 | 1 |
| 2993622 | 10.1021/jm00147a038 | Adenosine A2 receptor | 1 |
| 2993622 | 10.1021/jm00147a038 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine