Compound Detail
CHEMBL3335524
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(=O)CCCCN=[N+]=[N-])c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3335524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUKLIOPWFOODOO-KCIBBDPESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
760.8
MW (Da)
2.68
ALogP
16
HBA
6
HBD
307.7
PSA (Ų)
0.01
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.74
Kd 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Kd | 8.5 | 8.5 | 3.1 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.74 | 5.74 | 1810.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.36 | 5.36 | 4360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Kd | = | 3.15 | nM | 8.5 | Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazi... | 25221664 |
| Adenosine receptor A3 | Ki | = | 1810.0 | nM | 5.74 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... | 25221664 |
| Adenosine receptor A2a | Ki | = | 4360.0 | nM | 5.36 | Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamid... | 25221664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25221664 | 10.1021/ml5002486 | Adenosine receptor A2a | 3 |
| 25221664 | 10.1021/ml5002486 | Adenosine receptor A3 | 1 |
| 25221664 | 10.1021/ml5002486 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine