Compound Detail
CHEMBL1086172
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Basic Information
| ChEMBL ID | CHEMBL1086172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBYQVUKISPYLQE-IBGZPJMESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
321.5
MW (Da)
4.16
ALogP
3
HBA
2
HBD
72.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 19.0 | nM | 7.72 | Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induc... | 20153186 |
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 120.0 | nM | 6.92 | Agonist activity at human S1P4 receptor expressed in CHO cells assessed as induc... | 20153186 |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 200.0 | nM | 6.7 | Agonist activity at human S1P5 receptor expressed in CHO cells assessed as induc... | 20153186 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 300.0 | nM | 6.52 | Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induc... | 20153186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Sphingosine 1-phosphate receptor 1 | 1 |
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Sphingosine 1-phosphate receptor 2 | 1 |
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Sphingosine 1-phosphate receptor 3 | 1 |
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Sphingosine 1-phosphate receptor 4 | 1 |
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Sphingosine 1-phosphate receptor 5 | 1 |
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine