Compound Detail
CHEMBL17299
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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NC(c4ccccc4)c4ccccc4)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL17299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZWAKGSVFODGAG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
4.66
ALogP
7
HBA
2
HBD
111.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.47 | 7.47 | 33.7 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 33.7 | nM | 7.47 | Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... | 10737749 |
| Adenosine receptor A1 | Ki | = | 120.0 | nM | 6.92 | Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... | 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