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Compound Detail

CHEMBL117007

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CCCCCCCCC(O)c1ccc(CNCCCP(=O)(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117007
Phase Preclinical
Structure Type MOL
InChI Key AMJOZICHTKJDOI-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
4.13
ALogP
3
HBA
4
HBD
89.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H34NO4P
MW 371.46
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.20

Activity Summary

IC50 5 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 7.5 7.5 32.0 1
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 6.96 6.115 110.0 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 6.96 6.96 110.0 1
Lysophosphatidic acid receptor 2
CHEMBL3724
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 32.0 nM 7.5 Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO ce... 15177461
Sphingosine 1-phosphate receptor 3 IC50 = 110.0 nM 6.96 Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... 15177461
Sphingosine 1-phosphate receptor 2 IC50 = 110.0 nM 6.96 Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... 15177461
Lysophosphatidic acid receptor 2 IC50 = 2100.0 nM 5.68 Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... 15177461
Sphingosine 1-phosphate receptor 2 IC50 = 5400.0 nM 5.27 Binding affinity to human sphingosine 1-phosphate receptor 2 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

Data from ChEMBL 36 via Core Engine