Compound Detail
CHEMBL4436917
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CCSC[C@H]1O[C@@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4436917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGGLMBTXRADTOW-HAXDFEGKSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
2.58
ALogP
9
HBA
3
HBD
105.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL3688 | Ki | 8.45 | 8.45 | 3.6 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.2 | 7.2 | 63.4 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.2 | 6.2 | 626.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 6.19 | 6.19 | 642.0 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 6.14 | 6.14 | 718.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.21 | 5.21 | 6220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 3.58 | nM | 8.45 | Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep... | 30605331 |
| Adenosine receptor A1 | Ki | = | 63.4 | nM | 7.2 | Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... | 30605331 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 626.0 | nM | 6.2 | Inhibition of sigma receptor 1 (unknown origin) | 30605331 |
| Sigma intracellular receptor 2 | Ki | = | 642.0 | nM | 6.19 | Inhibition of sigma receptor 2 (unknown origin) | 30605331 |
| Adenosine receptor A3 | Ki | = | 718.0 | nM | 6.14 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... | 30605331 |
| Adenosine receptor A3 | Ki | = | 6220.0 | nM | 5.21 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... | 30605331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A1 | 2 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A3 | 2 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Adenosine receptor A2a | 1 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Sigma intracellular receptor 2 | 1 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Translocator protein | 1 |
| 30605331 | 10.1021/acs.jmedchem.8b01662 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine