Compound Detail
CHEMBL449575
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O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
Basic Information
| ChEMBL ID | CHEMBL449575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVJGDYDNVNCGBT-STHLEMNDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
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 | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 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 A2b CHEMBL255 | Ki | 5.56 | 5.56 | 2740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.51 | nM | 9.29 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 19317449 |
| Adenosine receptor A3 | Ki | = | 1290.0 | nM | 5.89 | Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expresse... | 19317449 |
| Adenosine receptor A2a | Ki | = | 1340.0 | nM | 5.87 | Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... | 19317449 |
| Adenosine receptor A2b | Ki | = | 2740.0 | nM | 5.56 | Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed... | 19317449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19317449 | 10.1021/jm801456g | Mus musculus | 3 |
| 19317449 | 10.1021/jm801456g | Adenosine receptor A3 | 2 |
| 19317449 | 10.1021/jm801456g | Adenosine receptor A1 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 19317449 | 10.1021/jm801456g | Adenosine receptor A2a | 1 |
| 19317449 | 10.1021/jm801456g | Adenosine receptor A2b | 1 |
| 19317449 | 10.1021/jm801456g | Unchecked | 1 |
| 19317449 | 10.1021/jm801456g | Adenosine receptors; A1 & A3 | 1 |
| 19317449 | 10.1021/jm801456g | No relevant target | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine