Compound Detail
CHEMBL331054
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Basic Information
| ChEMBL ID | CHEMBL331054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLYRJDQGVYBNRH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
371.5
MW (Da)
4.39
ALogP
3
HBA
3
HBD
78.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Lysophosphatidic acid receptor 2 CHEMBL3724 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 0.5 | nM | 9.3 | Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO ce... | 15177461 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 1.8 | nM | 8.74 | Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... | 15177461 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 6.0 | nM | 8.22 | Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... | 15177461 |
| Lysophosphatidic acid receptor 2 | IC50 | = | 32.0 | nM | 7.5 | Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... | 15177461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15177461 | 10.1016/j.bmcl.2004.04.070 | Sphingosine 1-phosphate receptor 2 | 2 |
| 15177461 | 10.1016/j.bmcl.2004.04.070 | Sphingosine 1-phosphate receptor 1 | 1 |
| 15177461 | 10.1016/j.bmcl.2004.04.070 | Sphingosine 1-phosphate receptor 3 | 1 |
| 15177461 | 10.1016/j.bmcl.2004.04.070 | Lysophosphatidic acid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine