Compound Detail
CHEMBL519390
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CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3)[nH]c2c1=O
Basic Information
| ChEMBL ID | CHEMBL519390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUDWOTHIXFRLKP-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
2.63
ALogP
7
HBA
2
HBD
124.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.55
IC50 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 9.55 | 9.55 | 0.3 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.16 | 7.16 | 69.4 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.25 | 6.25 | 564.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.2 | 6.2 | 635.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 0.281 | nM | 9.55 | Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres... | 19569717 |
| Adenosine receptor A2b | IC50 | = | 2.29 | nM | 8.64 | Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed a... | 19569717 |
| Adenosine receptor A2a | Ki | = | 69.4 | nM | 7.16 | Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expresse... | 19569717 |
| Adenosine receptor A1 | Ki | = | 564.0 | nM | 6.25 | Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor | 19569717 |
| Adenosine receptor A2a | Ki | = | 635.0 | nM | 6.2 | Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor | 19569717 |
| Adenosine receptor A1 | Ki | = | 2300.0 | nM | 5.64 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | 19569717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19569717 | 10.1021/jm900413e | Adenosine receptor A1 | 2 |
| 19569717 | 10.1021/jm900413e | Adenosine receptor A2a | 2 |
| 19569717 | 10.1021/jm900413e | Adenosine receptor A2b | 2 |
| 19569717 | 10.1021/jm900413e | Adenosine receptor A3 | 2 |
Data from ChEMBL 36 via Core Engine