Compound Detail
CHEMBL5806105
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Basic Information
| ChEMBL ID | CHEMBL5806105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJPSQGKCYKMKSJ-VNQANMTISA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
4.07
ALogP
4
HBA
3
HBD
102.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
EC50 2 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL1914262 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Sphingosine-1-phosphate lyase 1 CHEMBL3286061 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL1914262 | EC50 | 7.67 | 7.67 | 21.4 | 1 |
| Sphingosine-1-phosphate lyase 1 CHEMBL3286061 | EC50 | 7.67 | 7.67 | 21.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine-1-phosphate lyase 1 | IC50 | = | 3.0 | nM | 8.52 | S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 3.0 | nM | 8.52 | S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 3.0 | nM | 8.52 | Biological Assay: In vitro characterization of biological activity of the exampl... | - |
| Sphingosine-1-phosphate lyase 1 | EC50 | = | 21.4 | nM | 7.67 | Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS): Compou... | - |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 21.4 | nM | 7.67 | Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS) : Compo... | - |
Data from ChEMBL 36 via Core Engine