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Compound Detail

CHEMBL514170

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C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514170
Phase Preclinical
Structure Type MOL
InChI Key KVYQKSXTMZHEPB-VWLOTQADSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
4.61
ALogP
5
HBA
4
HBD
130.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N3O5P
MW 479.47
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.22

Activity Summary

IC50 8 meas. best 8.99
EC50 3 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 8.99 8.99 1.0 2
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 8.66 8.045 2.2 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 8.31 8.31 4.9 2
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 IC50 8.02 8.02 9.6 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 7.7 7.7 20.0 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 EC50 7.26 7.26 54.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 1.03 nM 8.99 Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor 19282175
Sphingosine 1-phosphate receptor 1 IC50 = 1.03 nM 8.99 Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed ... 20304639
Sphingosine 1-phosphate receptor 1 EC50 = 2.2 nM 8.66 Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed a... 20304639
Sphingosine 1-phosphate receptor 4 IC50 = 4.9 nM 8.31 Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor 19282175
Sphingosine 1-phosphate receptor 4 IC50 = 4.87 nM 8.31 Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor expressed ... 20304639
Sphingosine 1-phosphate receptor 5 IC50 = 9.6 nM 8.02 Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor 19282175
Sphingosine 1-phosphate receptor 5 IC50 = 9.6 nM 8.02 Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor expressed ... 20304639
Sphingosine 1-phosphate receptor 3 IC50 = 20.0 nM 7.7 Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor 19282175
Sphingosine 1-phosphate receptor 3 IC50 = 20.0 nM 7.7 Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed ... 20304639
Sphingosine 1-phosphate receptor 1 EC50 = 37.2 nM 7.43 Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma... 19282175
Sphingosine 1-phosphate receptor 3 EC50 = 54.8 nM 7.26 Antagonist activity at human S1P3 receptor expressed in HEK293T cells assessed a... 20304639

Literature References

PubMed DOI Target Context # Activities
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 Mus musculus 1
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