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Compound Detail

CHEMBL119256

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CCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119256
Phase Preclinical
Structure Type MOL
InChI Key HXDPHSXYLHIVSE-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
4.25
ALogP
2
HBA
3
HBD
69.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H32NO3P
MW 341.43
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.06

Activity Summary

IC50 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 9.7 9.46 0.2 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 8.57 8.125 2.7 2
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 8.26 8.26 5.5 1
Lysophosphatidic acid receptor 2
CHEMBL3724
 IC50 7.58 7.58 26.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 0.2 nM 9.7 Displacement of [33P]-S1P from human S1P1 receptor expressed in CHO cell membran... 28291340
Sphingosine 1-phosphate receptor 1 IC50 = 0.6 nM 9.22 Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO ce... 15177461
Sphingosine 1-phosphate receptor 3 IC50 = 2.7 nM 8.57 Displacement of [33P]-S1P from human S1P3 receptor expressed in CHO cell membran... 28291340
Sphingosine 1-phosphate receptor 2 IC50 = 5.5 nM 8.26 Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... 15177461
Sphingosine 1-phosphate receptor 3 IC50 = 21.0 nM 7.68 Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... 15177461
Lysophosphatidic acid receptor 2 IC50 = 26.0 nM 7.58 Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... 15177461

Literature References

PubMed DOI Target Context # Activities
15177461 10.1016/j.bmcl.2004.04.070 Sphingosine 1-phosphate receptor 2 2
15177461 10.1016/j.bmcl.2004.04.070 Sphingosine 1-phosphate receptor 1 1
15177461 10.1016/j.bmcl.2004.04.070 Sphingosine 1-phosphate receptor 3 1
15177461 10.1016/j.bmcl.2004.04.070 Lysophosphatidic acid receptor 2 1
28291340 10.1021/acs.jmedchem.6b01575 Sphingosine 1-phosphate receptor 1 1
28291340 10.1021/acs.jmedchem.6b01575 Sphingosine 1-phosphate receptor 3 1

Data from ChEMBL 36 via Core Engine