Compound Detail
CHEMBL545362
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CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCCN(C)C)cc3)[nH]c2n(CCC)c1=O.Cl
Basic Information
| ChEMBL ID | CHEMBL545362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVTCNCRRSMRDJE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193885 |
| Active Moiety | CHEMBL1193885 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
1.99
ALogP
8
HBA
2
HBD
122.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 0.07 | nM | 10.15 | Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy... | 2991519 |
| Adenosine receptor A1 | IC50 | = | 7.5 | nM | 8.12 | Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclo... | 2991519 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2991519 | 10.1021/jm00146a016 | Adenosine receptor A1 | 2 |
Data from ChEMBL 36 via Core Engine