Compound Detail
CHEMBL4538468
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CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(O)c(Cl)c5)CC4)cc3)[nH]c2c1=O
Basic Information
| ChEMBL ID | CHEMBL4538468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSURRZXGJWBWBW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
545.0
MW (Da)
2.36
ALogP
8
HBA
3
HBD
144.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.45 | 8.45 | 3.5 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.03 | 7.03 | 93.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 3.55 | nM | 8.45 | Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expres... | 30835463 |
| Adenosine receptor A2a | Ki | = | 93.8 | nM | 7.03 | 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 A1 | 2 |
| 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine