Compound Detail
CHEMBL3335526
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(O)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3335526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXTWNGBPJFUVIK-NLJXWPIHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
635.6
MW (Da)
1.00
ALogP
14
HBA
7
HBD
252.9
PSA (Ų)
0.07
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.77 | 6.77 | 171.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.57 | 6.57 | 267.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.72 | 5.72 | 1890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 171.0 | nM | 6.77 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... | 25221664 |
| Adenosine receptor A2a | Ki | = | 267.0 | nM | 6.57 | Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamid... | 25221664 |
| Adenosine receptor A1 | Ki | = | 1890.0 | nM | 5.72 | Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cell... | 25221664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25221664 | 10.1021/ml5002486 | Adenosine receptor A1 | 1 |
| 25221664 | 10.1021/ml5002486 | Adenosine receptor A2a | 1 |
| 25221664 | 10.1021/ml5002486 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine