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Compound Detail

CHEMBL118860

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CCCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118860
Phase Preclinical
Structure Type MOL
InChI Key IYOGKTIRIRHPOH-UHFFFAOYSA-N
6
Targets
19
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

355.5
MW (Da)
4.64
ALogP
2
HBA
3
HBD
69.6
PSA (Ų)
0.34
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 C19H34NO3P
MW 355.46
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.06

Activity Summary

IC50 19 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 9.2825 0.2 4
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 9.15 7.55 0.7 6
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 8.57 8.3325 2.7 4
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 IC50 8.09 8.09 8.2 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 7.58 7.1867 26.0 3
Lysophosphatidic acid receptor 2
CHEMBL3724
 IC50 7.4 7.4 40.0 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 Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO ce... 15177461
Sphingosine 1-phosphate receptor 1 IC50 = 0.2 nM 9.7 Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 1 IC50 = 0.6 nM 9.22 Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 2 IC50 = 0.7 nM 9.15 Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 2 IC50 = 0.7 nM 9.15 Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... 15177461
Sphingosine 1-phosphate receptor 3 IC50 = 2.7 nM 8.57 Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 3 IC50 = 2.7 nM 8.57 Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... 15177461
Sphingosine 1-phosphate receptor 1 IC50 = 3.1 nM 8.51 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... 15341940
Sphingosine 1-phosphate receptor 3 IC50 = 3.1 nM 8.51 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... 15341940
Sphingosine 1-phosphate receptor 2 IC50 = 5.5 nM 8.26 Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 5 IC50 = 8.2 nM 8.09 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... 15341940
Sphingosine 1-phosphate receptor 3 IC50 = 21.0 nM 7.68 Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 4 IC50 = 26.0 nM 7.58 Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 4 IC50 = 40.0 nM 7.4 Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... 15177460
Lysophosphatidic acid receptor 2 IC50 = 40.0 nM 7.4 Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... 15177461
Sphingosine 1-phosphate receptor 4 IC50 = 260.0 nM 6.58 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... 15341940
Sphingosine 1-phosphate receptor 2 IC50 = 320.0 nM 6.5 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expr... 15341940
Sphingosine 1-phosphate receptor 2 IC50 = 750.0 nM 6.12 Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 2 IC50 = 750.0 nM 6.12 Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO ce... 15177461

Literature References

PubMed DOI Target Context # Activities
15177460 10.1016/j.bmcl.2004.04.069 Sphingosine 1-phosphate receptor 2 4
15177460 10.1016/j.bmcl.2004.04.069 Sphingosine 1-phosphate receptor 1 2
15177460 10.1016/j.bmcl.2004.04.069 Sphingosine 1-phosphate receptor 3 2
15177460 10.1016/j.bmcl.2004.04.069 Sphingosine 1-phosphate receptor 4 2
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
15341940 10.1016/j.bmcl.2004.07.049 Sphingosine 1-phosphate receptor 1 1
15341940 10.1016/j.bmcl.2004.07.049 Sphingosine 1-phosphate receptor 2 1
15341940 10.1016/j.bmcl.2004.07.049 Sphingosine 1-phosphate receptor 3 1
15341940 10.1016/j.bmcl.2004.07.049 Sphingosine 1-phosphate receptor 4 1
15341940 10.1016/j.bmcl.2004.07.049 Sphingosine 1-phosphate receptor 5 1
15341940 10.1016/j.bmcl.2004.07.049 Mus musculus 1

Data from ChEMBL 36 via Core Engine