Compound Detail
CHEMBL308634
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O=P(O)(OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(O)ncnc31)[C@H](O)[C@@H]2O)OP(=O)(O)OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(O)ncnc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL308634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKLYEPRMHJKRRV-YAZKJGFISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
698.5
MW (Da)
-1.11
ALogP
19
HBA
8
HBD
310.9
PSA (Ų)
0.09
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 4.67 | 4.665 | 21600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 21600.0 | nM | 4.67 | Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK2... | 11527718 |
| Adenosine receptor A3 | Ki | = | 22000.0 | nM | 4.66 | Binding affinity to adenosine A3 receptor (unknown origin) | 26161251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11527718 | 10.1016/s0960-894x(01)00450-4 | Adenosine receptor A3 | 1 |
| 11527718 | 10.1016/s0960-894x(01)00450-4 | HL-60 | 1 |
| 26161251 | 10.1039/C2MD20348K | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine