Compound Detail
CHEMBL4559342
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C[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL4559342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLDGDSNQAUZZKE-NGWPRWDKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
3.18
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 6.32 | 6.32 | 480.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 20.0 | nM | 7.7 | Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor exp... | 30568760 |
| Adenosine receptor A3 | Ki | = | 480.0 | nM | 6.32 | Displacement of [125I]I-AB-MECA from recombinant mouse adenosine A3 receptor exp... | 30568760 |
| Sigma intracellular receptor 2 | Ki | = | 1300.0 | nM | 5.89 | Displacement of [3H]-DTG from human sigma 2 receptor | 30568760 |
| Sodium-dependent noradrenaline transporter | Ki | = | 2800.0 | nM | 5.55 | Displacement of [3H]Nisoxetine from human NET expressed in HEK cells by radiolig... | 30568760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A3 | 2 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A2a | 2 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A1 | 2 |
| 30568760 | 10.1039/C8MD00317C | Unchecked | 1 |
| 30568760 | 10.1039/C8MD00317C | Sigma intracellular receptor 2 | 1 |
| 30568760 | 10.1039/C8MD00317C | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine