Compound Detail
CHEMBL4530091
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Basic Information
| ChEMBL ID | CHEMBL4530091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLUPQKCHATVQQM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
400.3
MW (Da)
4.73
ALogP
5
HBA
2
HBD
66.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.89 | 6.89 | 128.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 6.05 | 6.05 | 900.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.76 | 5.76 | 1720.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.57 | 5.57 | 2710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 128.0 | nM | 6.89 | Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor exp... | 30568760 |
| Sigma intracellular receptor 2 | Ki | = | 900.0 | nM | 6.05 | Displacement of [3H]-DTG from sigma 2 receptor in rat PC12 cells by radioligand ... | 30568760 |
| Alpha-2B adrenergic receptor | Ki | = | 1720.0 | nM | 5.76 | Displacement of [3H]Rauwolscine from human alpha 2B adrenergic receptor expresse... | 30568760 |
| Adenosine receptor A1 | Ki | = | 2710.0 | nM | 5.57 | Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO ce... | 30568760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30568760 | 10.1039/C8MD00317C | Alpha-2B adrenergic receptor | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A3 | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A2a | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A1 | 1 |
| 30568760 | 10.1039/C8MD00317C | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine