Compound Detail
CHEMBL1204225
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CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.Cl
Basic Information
| ChEMBL ID | CHEMBL1204225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPHVMNOEKKJYJO-RJIVBZTHSA-N |
| Parent Compound | CHEMBL291471 |
| Active Moiety | CHEMBL291471 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
-0.16
ALogP
11
HBA
6
HBD
197.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.29 | 7.29 | 51.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 51.3 | nM | 7.29 | Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells ... | 16250647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16250647 | 10.1021/jm058018d | Adenosine receptor A2a | 1 |
| 16250647 | 10.1021/jm058018d | Adenosine receptor A2b | 1 |
| 16250647 | 10.1021/jm058018d | Adenosine receptor A1 | 1 |
| 16250647 | 10.1021/jm058018d | Adenosine receptors; A1 & A2a | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine