Compound Detail
CHEMBL3335525
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@@H]76)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3335525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUXUIVVLQXFMRX-CXJTVLAKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
861.9
MW (Da)
1.93
ALogP
17
HBA
8
HBD
300.1
PSA (Ų)
0.02
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.71 | 5.71 | 1960.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.48 | 5.48 | 3280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1960.0 | nM | 5.71 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... | 25221664 |
| Adenosine receptor A2a | Ki | = | 3280.0 | nM | 5.48 | 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 | 1 |
| 25221664 | 10.1021/ml5002486 | Adenosine receptor A3 | 1 |
| 25221664 | 10.1021/ml5002486 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine