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Compound Detail

CHEMBL117723

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CCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117723
Phase Preclinical
Structure Type MOL
InChI Key WECRLAZSZWCWDE-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

466.4
MW (Da)
4.85
ALogP
4
HBA
3
HBD
88.0
PSA (Ų)
0.25
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H33BrNO5P
MW 466.35
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.03

Activity Summary

IC50 8 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 8.39 8.39 4.1 2
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 IC50 8.0 8.0 10.0 1
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 8.0 8.0 10.0 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 7.1 7.1 80.0 1
Lysophosphatidic acid receptor 2
CHEMBL3724
 IC50 7.1 7.1 80.0 1
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 5.68 5.68 2100.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 9.2 mL.min-1.kg-1 Rattus norvegicus
T1/2 2.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 4.1 nM 8.39 Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO ce... 15177461
Sphingosine 1-phosphate receptor 1 IC50 = 4.1 nM 8.39 Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 2 IC50 = 10.0 nM 8.0 Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... 15177461
Sphingosine 1-phosphate receptor 5 IC50 = 10.0 nM 8.0 Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed ... 15615513
Lysophosphatidic acid receptor 2 IC50 = 80.0 nM 7.1 Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... 15177461
Sphingosine 1-phosphate receptor 4 IC50 = 80.0 nM 7.1 Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 3 IC50 = 2100.0 nM 5.68 Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... 15177461
Sphingosine 1-phosphate receptor 3 IC50 = 2100.0 nM 5.68 Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed ... 15615513

Literature References

PubMed DOI Target Context # Activities
15177461 10.1016/j.bmcl.2004.04.070 Rattus norvegicus 3
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
15177461 10.1016/j.bmcl.2004.04.070 Mus musculus 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