Compound Detail
CHEMBL17103
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O=C(O)/C=C/c1ccc(-c2nc3c(=O)n(CC4CCCCC4)c(=O)n(CC4CCCCC4)c3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL17103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LERWZBXJAOSNBN-DTQAZKPQSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
4.81
ALogP
6
HBA
2
HBD
110.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 6.7 | 6.7 | 199.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.22 | 6.22 | 602.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.04 | 6.04 | 922.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.82 | 5.82 | 1518.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.31 | 5.31 | 4890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 199.0 | nM | 6.7 | Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... | 10737749 |
| Adenosine receptor A1 | Ki | = | 602.0 | nM | 6.22 | Antagonist activity against adenosine A1 receptor in rat brain membrane in prese... | 10737749 |
| Adenosine receptor A3 | Ki | = | 922.0 | nM | 6.04 | Antagonist activity against human adenosine A3 receptor expressed in HEK cells i... | 10737749 |
| Adenosine receptor A2a | Ki | = | 1518.0 | nM | 5.82 | Antagonist activity against recombinant human adenosine A2A receptor expressed i... | 10737749 |
| Adenosine receptor A1 | Ki | = | 4890.0 | nM | 5.31 | Antagonist activity against recombinant human adenosine A1 receptor expressed in... | 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