Compound Detail
CHEMBL389033
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Basic Information
| ChEMBL ID | CHEMBL389033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMLHSOGKNHADEE-QGZVFWFLSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
3.42
ALogP
3
HBA
4
HBD
112.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.48
Ki 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 7.48 | 7.48 | 33.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | Ki | = | 30.0 | nM | 7.52 | Displacement of [32P]S1P from human S1P1 receptor expressed in HEK293T cells | 17113298 |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 33.0 | nM | 7.48 | Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S b... | 17113298 |
| Sphingosine 1-phosphate receptor 3 | Ki | = | 300.0 | nM | 6.52 | Displacement of [32P]S1P from human S1P3 receptor expressed in HEK293T cells | 17113298 |
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 6100.0 | nM | 5.21 | Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTP-gamma-S b... | 17113298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17113298 | 10.1016/j.bmc.2006.10.060 | Sphingosine 1-phosphate receptor 1 | 3 |
| 17113298 | 10.1016/j.bmc.2006.10.060 | Sphingosine 1-phosphate receptor 3 | 3 |
| 17113298 | 10.1016/j.bmc.2006.10.060 | Mus musculus | 3 |
| 17113298 | 10.1016/j.bmc.2006.10.060 | Sphingosine 1-phosphate receptor 2 | 2 |
| 17113298 | 10.1016/j.bmc.2006.10.060 | Sphingosine 1-phosphate receptor 4 | 2 |
| 17113298 | 10.1016/j.bmc.2006.10.060 | Sphingosine 1-phosphate receptor 5 | 2 |
Data from ChEMBL 36 via Core Engine