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Compound Detail

CHEMBL334213

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CCCCCCCCCCCCCCNCCCP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334213
Phase Preclinical
Structure Type MOL
InChI Key ROTPOJPBVJTWLI-UHFFFAOYSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

335.5
MW (Da)
4.84
ALogP
2
HBA
3
HBD
69.6
PSA (Ų)
0.26
QED
0
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H38NO3P
MW 335.47
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.26

Activity Summary

IC50 15 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 8.64 8.57 2.3 3
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 8.44 8.44 3.6 3
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 IC50 7.89 7.89 13.0 2
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 7.89 6.6525 13.0 4
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.85 6.85 140.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 2.3 nM 8.64 Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 1 IC50 = 2.3 nM 8.64 Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 3 IC50 = 3.6 nM 8.44 Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 3 IC50 = 3.6 nM 8.44 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... 15341940
Sphingosine 1-phosphate receptor 3 IC50 = 3.6 nM 8.44 Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 1 IC50 = 3.7 nM 8.43 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... 15341940
Sphingosine 1-phosphate receptor 2 IC50 = 13.0 nM 7.89 Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 5 IC50 = 13.0 nM 7.89 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... 15341940
Sphingosine 1-phosphate receptor 5 IC50 = 13.0 nM 7.89 Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 4 IC50 = 140.0 nM 6.85 Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 4 IC50 = 140.0 nM 6.85 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... 15341940
Sphingosine 1-phosphate receptor 4 IC50 = 140.0 nM 6.85 Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 2 IC50 = 580.0 nM 6.24 Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 2 IC50 = 580.0 nM 6.24 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expr... 15341940
Sphingosine 1-phosphate receptor 2 IC50 = 580.0 nM 6.24 Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed ... 15615513

Literature References

PubMed DOI Target Context # Activities
15177460 10.1016/j.bmcl.2004.04.069 Sphingosine 1-phosphate receptor 2 2
15177460 10.1016/j.bmcl.2004.04.069 Sphingosine 1-phosphate receptor 1 1
15177460 10.1016/j.bmcl.2004.04.069 Sphingosine 1-phosphate receptor 3 1
15177460 10.1016/j.bmcl.2004.04.069 Sphingosine 1-phosphate receptor 4 1
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
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