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Compound Detail

CHEMBL325198

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CCCCCCCCc1ccc(CCC(N)CCP(=O)(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325198
Phase Preclinical
Structure Type MOL
InChI Key AAEVPRISMKXZKU-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

355.5
MW (Da)
4.42
ALogP
2
HBA
3
HBD
83.5
PSA (Ų)
0.36
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 C19H34NO3P
MW 355.46
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.54

Activity Summary

IC50 8 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 8.08 8.08 8.4 2
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 7.0 7.0 100.0 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.62 6.62 240.0 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 6.55 6.55 280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 8.4 nM 8.08 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... 15149705
Sphingosine 1-phosphate receptor 1 IC50 = 8.4 nM 8.08 Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 2 IC50 = 100.0 nM 7.0 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... 15149705
Sphingosine 1-phosphate receptor 2 IC50 = 100.0 nM 7.0 Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 4 IC50 = 240.0 nM 6.62 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... 15149705
Sphingosine 1-phosphate receptor 4 IC50 = 240.0 nM 6.62 Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 3 IC50 = 280.0 nM 6.55 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... 15149705
Sphingosine 1-phosphate receptor 3 IC50 = 280.0 nM 6.55 Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... 15177460

Literature References

PubMed DOI Target Context # Activities
15177460 10.1016/j.bmcl.2004.04.069 Sphingosine 1-phosphate receptor 2 2
15149705 10.1016/j.bmcl.2004.02.106 Sphingosine 1-phosphate receptor 1 1
15149705 10.1016/j.bmcl.2004.02.106 Sphingosine 1-phosphate receptor 3 1
15149705 10.1016/j.bmcl.2004.02.106 Sphingosine 1-phosphate receptor 4 1
15149705 10.1016/j.bmcl.2004.02.106 Sphingosine 1-phosphate receptor 2 1
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

Data from ChEMBL 36 via Core Engine