Compound Detail
CHEMBL3642984
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O=S(=O)(O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3642984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOJCBXLMZVHBHI-SDBHATRESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
-0.31
ALogP
10
HBA
4
HBD
159.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 8.39 | 8.39 | 4.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.99 | 5.99 | 1020.0 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | Ki | 5.04 | 5.04 | 9113.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 4.05 | nM | 8.39 | Binding Assay: The affinities of selected Purine Derivatives for the adenosine A... | - |
| Adenosine receptor A3 | Ki | = | 1020.0 | nM | 5.99 | Binding Assay: The affinities of selected Purine Derivatives for the adenosine A... | - |
| Adenosine A2 receptor | Ki | = | 9113.0 | nM | 5.04 | Binding Assay: The affinities of selected Purine Derivatives for the adenosine A... | - |
Data from ChEMBL 36 via Core Engine