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Compound Detail

CHEMBL475405

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C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475405
Phase Preclinical
Structure Type MOL
InChI Key NOERNAQPKCFUKL-DEOSSOPVSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
3.74
ALogP
5
HBA
4
HBD
131.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N2O6P
MW 470.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.30

Activity Summary

IC50 8 meas. best 8.98
EC50 4 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 9.28 8.265 0.5 2
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 8.98 8.98 1.1 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 8.38 8.185 4.2 2
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 IC50 7.36 7.135 43.6 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 EC50 7.33 7.125 47.3 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 6.7 6.7 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.52 nM 9.28 Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed a... 20304639
Sphingosine 1-phosphate receptor 1 IC50 = 1.05 nM 8.98 Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor 19282175
Sphingosine 1-phosphate receptor 1 IC50 = 1.05 nM 8.98 Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed ... 20304639
Sphingosine 1-phosphate receptor 4 IC50 = 4.17 nM 8.38 Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor 19282175
Sphingosine 1-phosphate receptor 4 IC50 = 10.3 nM 7.99 Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor expressed ... 20304639
Sphingosine 1-phosphate receptor 5 IC50 = 43.6 nM 7.36 Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor expressed ... 20304639
Sphingosine 1-phosphate receptor 3 EC50 = 47.3 nM 7.33 Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma... 19282175
Sphingosine 1-phosphate receptor 1 EC50 = 56.1 nM 7.25 Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma... 19282175
Sphingosine 1-phosphate receptor 3 EC50 = 120.0 nM 6.92 Antagonist activity at human S1P3 receptor expressed in HEK293T cells assessed a... 20304639
Sphingosine 1-phosphate receptor 5 IC50 = 122.0 nM 6.91 Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor 19282175
Sphingosine 1-phosphate receptor 3 IC50 = 200.0 nM 6.7 Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor 19282175
Sphingosine 1-phosphate receptor 3 IC50 = 200.0 nM 6.7 Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed ... 20304639

Literature References

PubMed DOI Target Context # Activities
19282175 10.1016/j.bmcl.2009.02.073 Mus musculus 4
19282175 10.1016/j.bmcl.2009.02.073 Sphingosine 1-phosphate receptor 1 2
19282175 10.1016/j.bmcl.2009.02.073 Sphingosine 1-phosphate receptor 3 2
19282175 10.1016/j.bmcl.2009.02.073 Unchecked 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
19282175 10.1016/j.bmcl.2009.02.073 Sphingosine 1-phosphate receptor 4 1
19282175 10.1016/j.bmcl.2009.02.073 Sphingosine 1-phosphate receptor 5 1
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