Compound Detail
CHEMBL4537196
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CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)nc2n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL4537196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNMAAFCTPZTDQJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
543.0
MW (Da)
2.66
ALogP
8
HBA
1
HBD
113.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Adenosine receptor A2b CHEMBL2237 | Ki | 8.08 | 8.08 | 8.3 | 1 |
| Adenosine receptor A1 CHEMBL3688 | Ki | 5.82 | 5.82 | 1520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 1.91 | nM | 8.72 | Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expres... | 30835463 |
| Adenosine receptor A2b | Ki | = | 8.34 | nM | 8.08 | Displacement of [3H]PSB-603 from recombinant mouse A2B adenosine receptor expres... | 30835463 |
| Adenosine receptor A1 | Ki | = | 1520.0 | nM | 5.82 | Displacement of [3H]CCPA from recombinant mouse A1 adenosine receptor expressed ... | 30835463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Unchecked | 5 |
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Adenosine receptor A3 | 4 |
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Adenosine receptor A2b | 3 |
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Adenosine receptor A1 | 3 |
| 30835463 | 10.1021/acs.jmedchem.9b00071 | Adenosine receptor A2a | 2 |
Data from ChEMBL 36 via Core Engine