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Compound Detail

CHEMBL184349

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CCCCCCCCCc1ccc(CN2CCC(P(=O)(O)O)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL184349
Phase Preclinical
Structure Type MOL
InChI Key PRUUCTGBHIGGOH-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
4.73
ALogP
2
HBA
2
HBD
60.8
PSA (Ų)
0.44
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 C20H34NO3P
MW 367.47
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.21

Activity Summary

IC50 8 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 9.48 8.82 0.3 2
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 IC50 8.66 8.43 2.2 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 7.75 7.205 18.0 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 7.35 7.21 45.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 0.33 nM 9.48 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... 15341940
Sphingosine 1-phosphate receptor 5 IC50 = 2.2 nM 8.66 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... 15341940
Sphingosine 1-phosphate receptor 5 IC50 = 6.3 nM 8.2 Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 1 IC50 = 6.9 nM 8.16 Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 3 IC50 = 18.0 nM 7.75 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... 15341940
Sphingosine 1-phosphate receptor 4 IC50 = 45.0 nM 7.35 Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 4 IC50 = 86.0 nM 7.07 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... 15341940
Sphingosine 1-phosphate receptor 3 IC50 = 220.0 nM 6.66 Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed ... 15615513

Literature References

PubMed DOI Target Context # Activities
15341940 10.1016/j.bmcl.2004.07.049 Sphingosine 1-phosphate receptor 1 1
15341940 10.1016/j.bmcl.2004.07.049 Sphingosine 1-phosphate receptor 2 1
15341940 10.1016/j.bmcl.2004.07.049 Sphingosine 1-phosphate receptor 3 1
15341940 10.1016/j.bmcl.2004.07.049 Sphingosine 1-phosphate receptor 4 1
15341940 10.1016/j.bmcl.2004.07.049 Sphingosine 1-phosphate receptor 5 1
15341940 10.1016/j.bmcl.2004.07.049 Mus musculus 1
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 1 1
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 2 1
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 3 1
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 4 1
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 5 1

Data from ChEMBL 36 via Core Engine