Compound Detail
CHEMBL163574
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CCCn1c(=O)n(Cc2ccc(N)cc2)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc21
Basic Information
| ChEMBL ID | CHEMBL163574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSTWMFPZDRAATE-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
2.06
ALogP
8
HBA
3
HBD
145.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Kd 1 meas. best 7.36
Ki 1 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | IC50 | 8.28 | 7.82 | 5.2 | 2 |
| Adenosine receptor A1 CHEMBL4975 | Kd | 7.36 | 7.36 | 44.0 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 5.2 | nM | 8.28 | Binding affinity to adenosine A1 receptor of rat brain membranes with 1 M NaCl b... | 3351850 |
| Adenosine receptor A1 | IC50 | = | 44.0 | nM | 7.36 | Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by... | 3351850 |
| Adenosine receptor A1 | Kd | = | 44.0 | nM | 7.36 | Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 re... | 3351850 |
| Adenosine A2 receptor | Ki | = | 23000.0 | nM | 4.64 | Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate c... | 3351850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3351850 | 10.1021/jm00399a010 | Adenosine receptor A1 | 3 |
| 3351850 | 10.1021/jm00399a010 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine