Compound Detail
CHEMBL1550998
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Basic Information
| ChEMBL ID | CHEMBL1550998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXKNTBJVHXIPJC-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
392.2
MW (Da)
5.52
ALogP
4
HBA
1
HBD
60.7
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.38 | 6.38 | 417.0 | 2 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 4.98 | 4.98 | 10540.0 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 4.68 | 4.68 | 20740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 417.0 | nM | 6.38 | PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 417.0 | nM | 6.38 | Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked ... | 21570287 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 10540.0 | nM | 4.98 | PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluoresce... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 20740.0 | nM | 4.68 | PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluoresce... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21570287 | 10.1016/j.bmcl.2011.04.097 | Sphingosine 1-phosphate receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine