Compound Detail
CHEMBL17141
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CCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(CC(=O)NCCN)cc4)cc3)[nH]c2n(CC)c1=O
Basic Information
| ChEMBL ID | CHEMBL17141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRADBULGJNAUOV-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
1.23
ALogP
9
HBA
4
HBD
166.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.82 | 7.82 | 15.2 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.6 | 7.395 | 25.0 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.86 | 5.86 | 1370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 15.2 | nM | 7.82 | Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... | 10737749 |
| Adenosine receptor A1 | Ki | = | 25.0 | nM | 7.6 | Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex ... | 3806597 |
| Adenosine receptor A1 | Ki | = | 65.0 | nM | 7.19 | Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... | 10737749 |
| Adenosine receptor A2a | Ki | = | 1370.0 | nM | 5.86 | 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 |
| 3806597 | 10.1021/jm00384a037 | Adenosine A2 receptor | 1 |
| 3806597 | 10.1021/jm00384a037 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine