Compound Detail
CHEMBL4861092
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4861092 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFCWTCGMLFOWCC-RQXXJAGISA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
1.02
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.04
EC50 1 meas. best 7.79
IC50 1 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.04 | 8.04 | 9.2 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 7.79 | 7.79 | 16.3 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.09 | 6.09 | 803.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.48 | 5.48 | 3330.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.15 | 5.15 | 7100.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 4.58 | 4.58 | 26500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 9.2 | nM | 8.04 | Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cell... | 34171656 |
| Adenosine receptor A3 | EC50 | = | 16.3 | nM | 7.79 | Agonist activity at human adenosine A3 receptor transfected in CHO cells assesse... | 34171656 |
| Adenosine receptor A1 | Ki | = | 803.0 | nM | 6.09 | Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell me... | 34171656 |
| Adenosine receptor A2b | Ki | = | 3330.0 | nM | 5.48 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK cel... | 34171656 |
| Adenosine receptor A2a | Ki | = | 7100.0 | nM | 5.15 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa... | 34171656 |
| Adenosine receptor A2a | IC50 | = | 26500.0 | nM | 4.58 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa... | 34171656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34171656 | 10.1016/j.ejmech.2021.113607 | Adenosine receptor A3 | 4 |
| 34171656 | 10.1016/j.ejmech.2021.113607 | Adenosine receptor A2a | 2 |
| 34171656 | 10.1016/j.ejmech.2021.113607 | Blood | 2 |
| 34171656 | 10.1016/j.ejmech.2021.113607 | Unchecked | 2 |
| 34171656 | 10.1016/j.ejmech.2021.113607 | Adenosine receptor A2b | 1 |
| 34171656 | 10.1016/j.ejmech.2021.113607 | Adenosine receptor A1 | 1 |
| 34171656 | 10.1016/j.ejmech.2021.113607 | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine