Compound Detail
CHEMBL88439
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OC[C@H]1O[C@@H](n2cnc3c(NN4CCC(Sc5ccccc5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL88439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LONOTIOGPDFYIZ-WVSUBDOOSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
493.0
MW (Da)
1.67
ALogP
11
HBA
4
HBD
128.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.05
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | IC50 | 9.52 | 7.855 | 0.3 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 9.05 | 9.05 | 0.9 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | IC50 | = | 0.3 | nM | 9.52 | Tested for agonistic potency to inhibit stimulated cAMP accumulation in isolated... | - |
| Adenosine receptor A1 | Ki | = | 0.9 | nM | 9.05 | Tested for inhibition of adenosine A1 receptor binding to rat brain | - |
| Adenosine receptor A1 | Ki | = | 0.9 | nM | 9.05 | Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA ... | - |
| Adenosine A2 receptor | Ki | = | 470.0 | nM | 6.33 | Tested for inhibition of adenosine A2 receptor binding to rat brain | - |
| Adenosine receptor A2a | Ki | = | 470.0 | nM | 6.33 | Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membr... | - |
| Cavia porcellus | IC50 | = | 640.0 | nM | 6.19 | Tested for agonistic potency to inhibit contractile force in isolated guinea pig... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80737-X | Cavia porcellus | 2 |
| - | 10.1016/S0960-894X(01)80737-X | Adenosine receptor A1 | 1 |
| - | 10.1016/S0960-894X(01)80737-X | Adenosine A2 receptor | 1 |
| - | 10.1016/S0960-894X(01)80737-X | No relevant target | 1 |
| - | 10.1016/S0960-894X(97)10177-9 | Adenosine receptor A1 | 1 |
| - | 10.1016/S0960-894X(97)10177-9 | Adenosine receptor A2a | 1 |
| - | 10.1016/S0960-894X(97)10177-9 | Adenosine receptors; A1 & A2a | 1 |
Data from ChEMBL 36 via Core Engine