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Compound Detail

CHEMBL187692

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CCCCCCCCCCCCCC1CCCC(CCP(C)(=O)O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187692
Phase Preclinical
Structure Type MOL
InChI Key CDEPDWBJGIUHRS-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

373.6
MW (Da)
6.49
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H44NO2P
MW 373.56
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 0.72

Activity Summary

IC50 10 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 8.31 8.055 4.9 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 8.15 8.12 7.0 2
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 IC50 7.82 7.515 15.0 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.75 6.63 180.0 2
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 6.6 6.36 250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 4.9 nM 8.31 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... 15341940
Sphingosine 1-phosphate receptor 3 IC50 = 7.0 nM 8.15 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... 15341940
Sphingosine 1-phosphate receptor 3 IC50 = 8.2 nM 8.09 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... 15341940
Sphingosine 1-phosphate receptor 5 IC50 = 15.0 nM 7.82 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... 15341940
Sphingosine 1-phosphate receptor 1 IC50 = 16.0 nM 7.8 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... 15341940
Sphingosine 1-phosphate receptor 5 IC50 = 61.0 nM 7.21 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... 15341940
Sphingosine 1-phosphate receptor 4 IC50 = 180.0 nM 6.75 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... 15341940
Sphingosine 1-phosphate receptor 2 IC50 = 250.0 nM 6.6 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expr... 15341940
Sphingosine 1-phosphate receptor 4 IC50 = 310.0 nM 6.51 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... 15341940
Sphingosine 1-phosphate receptor 2 IC50 = 760.0 nM 6.12 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expr... 15341940

Literature References

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

Data from ChEMBL 36 via Core Engine