Compound Detail
CHEMBL4566170
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CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Br)c(F)c5)CC4)cc3)[nH]c2c1=O
Basic Information
| ChEMBL ID | CHEMBL4566170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTBMQUFAMUDIIY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
605.5
MW (Da)
2.90
ALogP
7
HBA
2
HBD
124.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 9.32 | 9.32 | 0.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.49 | 6.49 | 326.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.39 | 6.39 | 403.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 0.473 | nM | 9.32 | Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expres... | 30835463 |
| Adenosine receptor A1 | Ki | = | 326.0 | nM | 6.49 | Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed ... | 30835463 |
| Adenosine receptor A2a | Ki | = | 403.0 | nM | 6.39 | Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expresse... | 30835463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Adenosine receptor A3 | 2 |
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Adenosine receptor A2b | 1 |
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Adenosine receptor A2a | 1 |
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Adenosine receptor A1 | 1 |
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine