Compound Detail
CHEMBL1612004
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Basic Information
| ChEMBL ID | CHEMBL1612004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMPITZXILSNTON-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
123.2
MW (Da)
1.28
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.69
Ki 1 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.94 | 5.94 | 1145.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL4358 | IC50 | 5.69 | 5.69 | 2048.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | IC50 | 5.6 | 5.6 | 2508.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.5 | 5.5 | 3152.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2B adrenergic receptor | Ki | = | 1145.0 | nM | 5.94 | DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscin... | - |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 2048.0 | nM | 5.69 | DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid) | - |
| Alpha-2B adrenergic receptor | IC50 | = | 2508.0 | nM | 5.6 | DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscin... | - |
| Prostaglandin G/H synthase 1 | IC50 | = | 3152.0 | nM | 5.5 | DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid) | - |
Data from ChEMBL 36 via Core Engine