Compound Detail
CHEMBL178172
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CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(F)cc5)no4)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL178172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKWRGPUPPVWOTK-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
4.14
ALogP
9
HBA
1
HBD
120.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 8.1 | 6.92 | 8.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.67 | 6.67 | 215.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 8.0 | nM | 8.1 | Binding affinity for adenosine A1 receptor by using as [3H]CPX radioligand in me... | 15664822 |
| Adenosine receptor A3 | Ki | = | 39.0 | nM | 7.41 | Binding affinity for adenosine A3 receptor by displacement of specific binding o... | 15664822 |
| Adenosine receptor A2b | Ki | = | 215.0 | nM | 6.67 | Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) ra... | 15664822 |
| Adenosine receptor A2b | Ki | = | 215.0 | nM | 6.67 | Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 radioligan... | 15664822 |
| Adenosine receptor A1 | Ki | = | 1830.0 | nM | 5.74 | Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radiolig... | 15664822 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664822 | 10.1016/j.bmcl.2004.11.044 | Adenosine receptor A2b | 2 |
| 15664822 | 10.1016/j.bmcl.2004.11.044 | Adenosine receptor A1 | 2 |
| 15664822 | 10.1016/j.bmcl.2004.11.044 | Adenosine receptor A2a | 2 |
| 15664822 | 10.1016/j.bmcl.2004.11.044 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine