Compound Detail
CHEMBL4562258
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O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3C[C@H]4CC[C@@H]3C4)ncnc21
Basic Information
| ChEMBL ID | CHEMBL4562258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVJGDYDNVNCGBT-MIACGEQZSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
379.9
MW (Da)
1.28
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL3688 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 9.29 | 9.29 | 0.5 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.89 | 5.89 | 1290.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.87 | 5.87 | 1340.0 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 5.62 | 5.62 | 2410.0 | 1 |
| Adenosine receptor A2a CHEMBL2115 | Ki | 5.4 | 5.4 | 3990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep... | 30605331 |
| Adenosine receptor A1 | Ki | = | 0.51 | nM | 9.29 | Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... | 30605331 |
| Adenosine receptor A3 | Ki | = | 1290.0 | nM | 5.89 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... | 30605331 |
| Adenosine receptor A2a | Ki | = | 1340.0 | nM | 5.87 | Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoa... | 30605331 |
| Adenosine receptor A3 | Ki | = | 2410.0 | nM | 5.62 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... | 30605331 |
| Adenosine receptor A2a | Ki | = | 3990.0 | nM | 5.4 | Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoa... | 30605331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A1 | 2 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A2a | 2 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A3 | 2 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine