Compound Detail
CHEMBL4205635
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CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
Basic Information
| ChEMBL ID | CHEMBL4205635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIMHBHBACDXPTB-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
617.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.74
IC50 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL2592 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Adenosine receptor A2b CHEMBL2237 | Ki | 8.88 | 8.88 | 1.3 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 6.58 | 6.58 | 262.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.38 | 6.38 | 422.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 0.18 | nM | 9.74 | Displacement of [3H]PSB-603 from recombinant rat adenosine A2B receptor expresse... | 29681156 |
| Adenosine receptor A2b | Ki | = | 1.32 | nM | 8.88 | Displacement of [3H]PSB-603 from recombinant mouse adenosine A2B receptor expres... | 29681156 |
| Adenosine receptor A2b | Ki | = | 1.83 | nM | 8.74 | Displacement of [3H]PSB-603 from recombinant human adenosine A2B receptor expres... | 29681156 |
| Adenosine receptor A2b | IC50 | = | 262.0 | nM | 6.58 | Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO... | 29681156 |
| Adenosine receptor A1 | Ki | = | 422.0 | nM | 6.38 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... | 29681156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29681156 | 10.1021/acs.jmedchem.7b01627 | Unchecked | 13 |
| 29681156 | 10.1021/acs.jmedchem.7b01627 | Adenosine receptor A2b | 7 |
| 29681156 | 10.1021/acs.jmedchem.7b01627 | Adenosine receptor A2a | 2 |
| 29681156 | 10.1021/acs.jmedchem.7b01627 | Adenosine receptor A1 | 2 |
| 29681156 | 10.1021/acs.jmedchem.7b01627 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine