Compound Detail
CHEMBL11173
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CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCC(=O)OCC)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL11173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCNIMWNZIJLNRF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
1.99
ALogP
9
HBA
2
HBD
145.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 7.73 | 7.73 | 18.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 0.24 | nM | 9.62 | Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy... | 2991519 |
| Adenosine receptor A1 | IC50 | = | 18.5 | nM | 7.73 | 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