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Compound Detail

CHEMBL184879

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CCCCCCCCCc1ccc(C2CCC(CCP(=O)(O)O)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL184879
Phase Preclinical
Structure Type MOL
InChI Key IILANYBHYYNGJK-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
5.34
ALogP
2
HBA
3
HBD
69.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H36NO3P
MW 381.50
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.77

Activity Summary

IC50 10 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 10.0 9.9 0.1 2
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 IC50 9.24 9.19 0.6 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 8.57 8.56 2.7 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 8.08 7.795 8.4 2
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 6.38 6.25 422.0 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 26.21 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 0.1 nM 10.0 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... 15341940
Sphingosine 1-phosphate receptor 1 IC50 = 0.16 nM 9.8 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... 15341940
Sphingosine 1-phosphate receptor 5 IC50 = 0.58 nM 9.24 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... 15341940
Sphingosine 1-phosphate receptor 5 IC50 = 0.73 nM 9.14 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... 15341940
Sphingosine 1-phosphate receptor 3 IC50 = 2.7 nM 8.57 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... 15341940
Sphingosine 1-phosphate receptor 3 IC50 = 2.8 nM 8.55 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... 15341940
Sphingosine 1-phosphate receptor 4 IC50 = 8.4 nM 8.08 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... 15341940
Sphingosine 1-phosphate receptor 4 IC50 = 31.0 nM 7.51 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... 15341940
Sphingosine 1-phosphate receptor 2 IC50 = 422.0 nM 6.38 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 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expr... 15341940

Literature References

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

Data from ChEMBL 36 via Core Engine