Compound Detail
CHEMBL605451
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OC[C@H]1OC(n2cnc3c(NCCc4ccccc4)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL605451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQMZXBHWVOHWIF-ODZZBHCRSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
1.75
ALogP
10
HBA
5
HBD
137.6
PSA (Ų)
0.23
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.79
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.79 | 5.79 | 1620.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Phosphoglycerate kinase CHEMBL2096677 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 1620.0 | nM | 5.79 | Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of ... | 2754691 |
| Adenosine A2 receptor | Ki | = | 2000.0 | nM | 5.7 | Inhibition of binding of [3H]NECA to adenosine A2 receptor of rat striatal membr... | 2754691 |
| Phosphoglycerate kinase | IC50 | = | 30000.0 | nM | 4.52 | evaluated for the inhibition of Trypanosoma brucei Phosphoglycerate kinase (PGK) | 11063610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2754691 | 10.1021/jm00128a002 | Adenosine receptor A1 | 1 |
| 2754691 | 10.1021/jm00128a002 | Adenosine A2 receptor | 1 |
| 2754691 | 10.1021/jm00128a002 | Adenosine receptors; A1 & A2 | 1 |
| 11063610 | 10.1021/jm000287a | Phosphoglycerate kinase | 1 |
Data from ChEMBL 36 via Core Engine