Compound Detail
CHEMBL1090829
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C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
Basic Information
| ChEMBL ID | CHEMBL1090829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMDMQWBLROBEJO-SANMLTNESA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
561.5
MW (Da)
5.67
ALogP
5
HBA
4
HBD
130.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.19
EC50 1 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.65 | 7.65 | 22.4 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 6.74 | 6.74 | 184.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 6.5 | nM | 8.19 | Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor expressed ... | 20304639 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 9.4 | nM | 8.03 | Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed ... | 20304639 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 22.4 | nM | 7.65 | Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed a... | 20304639 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 184.0 | nM | 6.74 | Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor expressed ... | 20304639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20304639 | 10.1016/j.bmcl.2010.02.098 | Mus musculus | 2 |
| 20304639 | 10.1016/j.bmcl.2010.02.098 | Sphingosine 1-phosphate receptor 1 | 2 |
| 20304639 | 10.1016/j.bmcl.2010.02.098 | Sphingosine 1-phosphate receptor 3 | 2 |
| 20304639 | 10.1016/j.bmcl.2010.02.098 | Unchecked | 2 |
| 20304639 | 10.1016/j.bmcl.2010.02.098 | Sphingosine 1-phosphate receptor 4 | 1 |
| 20304639 | 10.1016/j.bmcl.2010.02.098 | Sphingosine 1-phosphate receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine