Compound Detail
CHEMBL17167
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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)NC)cc4)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL17167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRETWLGUICNQCQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
2.75
ALogP
8
HBA
3
HBD
140.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.61 | 7.61 | 24.8 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.01 | 7.01 | 98.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 3.34 | nM | 8.48 | Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... | 10737749 |
| Adenosine receptor A1 | Ki | = | 24.8 | nM | 7.61 | Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... | 10737749 |
| Adenosine receptor A2a | Ki | = | 98.1 | nM | 7.01 | 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 |
Data from ChEMBL 36 via Core Engine