Compound Detail
CHEMBL161933
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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCc2ccc(N)c(I)c2)c1=O
Basic Information
| ChEMBL ID | CHEMBL161933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDRHECYWNARKHY-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
589.4
MW (Da)
2.86
ALogP
8
HBA
3
HBD
145.2
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.1
Ki 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Kd | 9.1 | 9.1 | 0.8 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Kd | 7.54 | 7.54 | 29.0 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | Ki | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Kd | = | 0.8 | nM | 9.1 | Binding affinity towards adenosine A1 receptor in rat brain membrane(KD) | 3351851 |
| Adenosine receptor A1 | Kd | = | 29.0 | nM | 7.54 | Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 re... | 3351850 |
| Adenosine A2 receptor | Ki | = | 5300.0 | nM | 5.28 | Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate c... | 3351850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3351851 | 10.1021/jm00399a011 | Adenosine receptor A1 | 2 |
| 3351850 | 10.1021/jm00399a010 | Adenosine receptor A1 | 1 |
| 3351850 | 10.1021/jm00399a010 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine