Compound Detail
CHEMBL506685
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[3H]C([3H])([3H])C([3H])([3H])Cn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)nc2n(CC([3H])([3H])C([3H])([3H])[3H])c1=O
Basic Information
| ChEMBL ID | CHEMBL506685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBWQRFKXNBVPGA-AHPCUCAXSA-N |
| Parent Compound | CHEMBL260331 |
| Active Moiety | CHEMBL260331 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
1.85
ALogP
11
HBA
2
HBD
147.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Kd | 8.78 | 8.78 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Kd | = | 1.65 | nM | 8.78 | Binding affinity to human adenosine A2B receptor | 19569717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19569717 | 10.1021/jm900413e | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine