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Compound Detail

CHEMBL1951588

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Cc1ccc(CCCC(=O)c2ccc(CC[C@@](C)(N)COP(=O)(O)O)n2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1951588
Phase Preclinical
Structure Type MOL
InChI Key SFFJDCSCTWIGSG-OAQYLSRUSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
3.30
ALogP
5
HBA
3
HBD
114.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N2O5P
MW 422.46
Aromatic Rings 2
Heavy Atoms 29

Activity Summary

EC50 9 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 8.96 8.96 1.1 2
Sphingosine 1-phosphate receptor 1
CHEMBL1914263
 EC50 8.74 8.74 1.8 2
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 7.68 7.68 21.0 1
Unchecked
CHEMBL612545
 EC50 6.7 6.7 200.0 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 EC50 6.46 6.46 350.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 1.1 nM 8.96 Agonist activity at human S1P1 receptor expressed in CHO-K1 cells by [35S]GTPgam... 24900318
Sphingosine 1-phosphate receptor 1 EC50 = 1.1 nM 8.96 Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as in... 22405291
Sphingosine 1-phosphate receptor 1 EC50 = 1.8 nM 8.74 Agonist activity at rat S1P1 receptor expressed in CHO-K1 cells by [35S]GTPgamma... 24900318
Sphingosine 1-phosphate receptor 1 EC50 = 1.8 nM 8.74 Agonist activity at rat S1P1 receptor expressed in CHO-K1 cells assessed as indu... 22405291
Sphingosine 1-phosphate receptor 5 EC50 = 21.0 nM 7.68 Agonist activity at human S1P5R 24900318
Unchecked EC50 = 200.0 nM 6.7 Agonist activity at rat S1P3R expressed in CHO-K1 cells by [35S]GTPgammaS bindin... 24900318
Unchecked EC50 = 200.0 nM 6.7 Agonist activity at rat S1P3 receptor expressed in CHO-K1 cells assessed as indu... 22405291
Sphingosine 1-phosphate receptor 3 EC50 = 350.0 nM 6.46 Agonist activity at human S1P3R expressed in CHO-K1 cells by [35S]GTPgammaS bind... 24900318
Sphingosine 1-phosphate receptor 3 EC50 = 350.0 nM 6.46 Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as in... 22405291

Literature References

PubMed DOI Target Context # Activities
24900318 10.1021/ml100301k Unchecked 3
22405291 10.1016/j.ejmech.2012.02.022 Unchecked 3
24900318 10.1021/ml100301k Sphingosine 1-phosphate receptor 1 2
22405291 10.1016/j.ejmech.2012.02.022 Sphingosine 1-phosphate receptor 1 2
24900318 10.1021/ml100301k Sphingosine 1-phosphate receptor 3 1
24900318 10.1021/ml100301k Sphingosine 1-phosphate receptor 5 1
24900318 10.1021/ml100301k Sphingosine 1-phosphate receptor 2 1
22405291 10.1016/j.ejmech.2012.02.022 Sphingosine 1-phosphate receptor 3 1

Data from ChEMBL 36 via Core Engine