Compound Detail
CHEMBL607025
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CCCC1C(=O)Nc2nc(-c3ccc(OCC(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)[nH]c2C1=O
Basic Information
| ChEMBL ID | CHEMBL607025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPEFJUIYWKPKIL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
3.49
ALogP
6
HBA
3
HBD
136.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.8 | 7.8 | 15.7 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.46 | 6.46 | 350.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.9 | 5.9 | 1270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 15.7 | nM | 7.8 | Inhibition of [3H]CCPA binding to adenosine A1 receptor | 15771453 |
| Adenosine receptor A2b | Ki | = | 48.0 | nM | 7.32 | Inhibition of [3H]PSB-298 binding to adenosine A2b receptor | 15771453 |
| Adenosine receptor A3 | Ki | = | 350.0 | nM | 6.46 | Inhibition of [3H]PSB-11 binding to adenosine A3 receptor | 15771453 |
| Adenosine receptor A2a | Ki | = | 1270.0 | nM | 5.9 | Inhibition of [3H]MSX-2 binding to adenosine A2a receptor | 15771453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771453 | 10.1021/jm049513x | Adenosine receptor A1 | 1 |
| 15771453 | 10.1021/jm049513x | Adenosine receptor A2a | 1 |
| 15771453 | 10.1021/jm049513x | Adenosine receptor A2b | 1 |
| 15771453 | 10.1021/jm049513x | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine