Compound Detail
CHEMBL413506
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OC[C@H]1O[C@@H](n2cnc3c(NN4CCC(c5ccccc5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL413506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOEXNQZGJPAMKT-WVSUBDOOSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
460.9
MW (Da)
1.30
ALogP
10
HBA
4
HBD
128.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
Ki 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | IC50 | 8.6 | 7.55 | 2.5 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | IC50 | = | 2.5 | nM | 8.6 | Tested for agonistic potency to inhibit stimulated cAMP accumulation in isolated... | - |
| Adenosine receptor A1 | Ki | = | 11.0 | nM | 7.96 | Tested for inhibition of adenosine A1 receptor binding to rat brain | - |
| Cavia porcellus | IC50 | = | 320.0 | nM | 6.5 | Tested for agonistic potency to inhibit contractile force in isolated guinea pig... | - |
| Adenosine A2 receptor | Ki | = | 1200.0 | nM | 5.92 | Tested for inhibition of adenosine A2 receptor binding to rat brain | - |
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 |
Data from ChEMBL 36 via Core Engine