Compound Detail
CHEMBL500634
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[3H]C([3H])(CN1CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1)C([3H])([3H])c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL500634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIUCZFWBCFZKEU-INIJAGOKSA-N |
| Parent Compound | CHEMBL485862 |
| Active Moiety | CHEMBL485862 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
3.56
ALogP
6
HBA
3
HBD
106.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Kd | 9.77 | 9.77 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Kd | = | 0.17 | nM | 9.77 | 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