Compound Detail
CHEMBL382739
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Basic Information
| ChEMBL ID | CHEMBL382739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMRLBSIYIBOLLJ-GOSISDBHSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
3.80
ALogP
4
HBA
3
HBD
102.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 9.1 | 8.75 | 0.8 | 2 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 8.9 | 8.9 | 1.3 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 8.2 | 8.2 | 6.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.7943 | nM | 9.1 | Binding potency at human S1P1 receptor by [35S]GTP-gamma-S binding assay | 16236505 |
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 1.259 | nM | 8.9 | Binding potency at human S1P4 receptor by [35S]GTP-gamma-S binding assay | 16236505 |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 1.995 | nM | 8.7 | Binding potency at human S1P5 receptor by [35S]GTP-gamma-S binding assay | 16236505 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 3.981 | nM | 8.4 | Agonist activity at human S1PR1 expressed in CHO cells coexpressing CRE-beta-lac... | 36758307 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 6.31 | nM | 8.2 | Binding potency at human S1P3 receptor by [35S]GTP-gamma-S binding assay | 16236505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16236505 | 10.1016/j.bmcl.2005.09.038 | Sphingosine 1-phosphate receptor 1 | 2 |
| 16236505 | 10.1016/j.bmcl.2005.09.038 | Sphingosine 1-phosphate receptor 3 | 2 |
| 16236505 | 10.1016/j.bmcl.2005.09.038 | Sphingosine 1-phosphate receptor 4 | 2 |
| 16236505 | 10.1016/j.bmcl.2005.09.038 | Sphingosine 1-phosphate receptor 5 | 2 |
| 17400555 | 10.1074/jbc.m609124200 | NON-PROTEIN TARGET | 1 |
| 17400555 | 10.1074/jbc.m609124200 | Jurkat | 1 |
| 17400555 | 10.1074/jbc.m609124200 | Sphingosine kinase 1 | 1 |
| 36758307 | 10.1016/j.ejmech.2023.115182 | Sphingosine 1-phosphate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine