Compound Detail
CHEMBL1397874
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Basic Information
| ChEMBL ID | CHEMBL1397874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGITVMUSFTWKDH-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
360.2
MW (Da)
6.12
ALogP
2
HBA
1
HBD
42.2
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 7.11 | 7.11 | 78.0 | 2 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 5.1 | 5.1 | 7876.0 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 4.85 | 4.85 | 14000.0 | 2 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 4.71 | 4.71 | 19450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 78.0 | nM | 7.11 | Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked ... | 21570287 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 78.0 | nM | 7.11 | Antagonist activity at human S1P4 receptor expressed in EDG6-bla U2OS cells coex... | 21783362 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 7876.0 | nM | 5.1 | PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluoresce... | - |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of S1P5 receptor | 21570287 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 14000.0 | nM | 4.85 | Antagonist activity at S1P5 receptor | 21783362 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 19450.0 | nM | 4.71 | 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 |
| 21570287 | 10.1016/j.bmcl.2011.04.097 | Sphingosine 1-phosphate receptor 5 | 1 |
| 21783362 | 10.1016/j.bmcl.2011.06.132 | Sphingosine 1-phosphate receptor 4 | 1 |
| 21783362 | 10.1016/j.bmcl.2011.06.132 | Sphingosine 1-phosphate receptor 1 | 1 |
| 21783362 | 10.1016/j.bmcl.2011.06.132 | Sphingosine 1-phosphate receptor 3 | 1 |
| 21783362 | 10.1016/j.bmcl.2011.06.132 | Sphingosine 1-phosphate receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine