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Compound Detail

CHEMBL186921

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CCCCCCCCCCCCCCNC1CCCC(P(=O)(O)O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186921
Phase Preclinical
Structure Type MOL
InChI Key GFAWKWDBAGVYFO-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
5.77
ALogP
2
HBA
3
HBD
69.6
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 C20H42NO3P
MW 375.53
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 0.30

Activity Summary

IC50 8 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 7.64 7.365 23.0 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 7.57 7.545 27.0 2
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 IC50 6.96 6.925 110.0 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.12 5.91 760.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 23.0 nM 7.64 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... 15341940
Sphingosine 1-phosphate receptor 3 IC50 = 27.0 nM 7.57 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... 15341940
Sphingosine 1-phosphate receptor 3 IC50 = 30.0 nM 7.52 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... 15341940
Sphingosine 1-phosphate receptor 1 IC50 = 82.0 nM 7.09 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... 15341940
Sphingosine 1-phosphate receptor 5 IC50 = 110.0 nM 6.96 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... 15341940
Sphingosine 1-phosphate receptor 5 IC50 = 130.0 nM 6.89 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... 15341940
Sphingosine 1-phosphate receptor 4 IC50 = 760.0 nM 6.12 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... 15341940
Sphingosine 1-phosphate receptor 4 IC50 = 2000.0 nM 5.7 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 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