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Compound Detail

CHEMBL432067

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

Basic Information

ChEMBL ID CHEMBL432067
Phase Preclinical
Structure Type MOL
InChI Key JBPVYJJIRRUCJU-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.96
ALogP
3
HBA
3
HBD
92.8
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 C18H32NO4P
MW 357.43
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.59

Activity Summary

IC50 6 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 9.15 9.15 0.7 2
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 9.12 9.12 0.8 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 8.77 8.77 1.7 1
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 8.74 8.74 1.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 29.8 mL.min-1.kg-1 Rattus norvegicus
T1/2 4.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 3 IC50 = 0.71 nM 9.15 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... 15149705
Sphingosine 1-phosphate receptor 3 IC50 = 0.71 nM 9.15 Displacement of [33P]-S1P from human S1P3 receptor expressed in CHO cell membran... 28291340
Sphingosine 1-phosphate receptor 1 IC50 = 0.76 nM 9.12 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... 15149705
Sphingosine 1-phosphate receptor 1 IC50 = 0.76 nM 9.12 Displacement of [33P]-S1P from human S1P1 receptor expressed in CHO cell membran... 28291340
Sphingosine 1-phosphate receptor 4 IC50 = 1.7 nM 8.77 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... 15149705
Sphingosine 1-phosphate receptor 2 IC50 = 1.8 nM 8.74 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... 15149705

Literature References

PubMed DOI Target Context # Activities
15149705 10.1016/j.bmcl.2004.02.106 Rattus norvegicus 3
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
15149705 10.1016/j.bmcl.2004.02.106 Mus musculus 1
28291340 10.1021/acs.jmedchem.6b01575 Mus musculus 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