Compound Detail
CHEMBL32591
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CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc5c(c4)OCO5)nn3C)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL32591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQVGXCPJELEFKC-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
2.02
ALogP
10
HBA
2
HBD
138.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.75
IC50 1 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.75 | 7.75 | 18.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.25 | 6.25 | 566.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 18.0 | nM | 7.75 | Binding affinity of compound for displacement of specific [3H]- DPCPX binding at... | 14998332 |
| Adenosine receptor A2b | Ki | = | 18.0 | nM | 7.75 | Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 mem... | 14998332 |
| Adenosine receptor A2b | IC50 | = | 95.0 | nM | 7.02 | Inhibitory activity against cAMP production in CHO cells transfected with human ... | 14998332 |
| Adenosine receptor A1 | Ki | = | 566.0 | nM | 6.25 | Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expres... | 14998332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998332 | 10.1021/jm0309654 | Adenosine receptor A2b | 3 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptor A1 | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptor A2a | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptor A3 | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptors; A1 & A2b | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine A2 receptor | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptors; A2b & A3 | 1 |
Data from ChEMBL 36 via Core Engine