Compound Detail
CHEMBL381540
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CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CC#N)cc4)cc3)cc2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL381540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAOIGADLYQLIKJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.06
ALogP
7
HBA
2
HBD
121.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.95 | 7.95 | 11.2 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.4 | 7.4 | 39.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 11.22 | nM | 7.95 | Binding affinity to recombinant human adenosine A2B receptor | 16392813 |
| Adenosine receptor A2a | Ki | = | 39.81 | nM | 7.4 | Binding affinity to recombinant human adenosine A2A receptor | 16392813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A2b | 3 |
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A2a | 2 |
| 16392813 | 10.1021/jm0506221 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine