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Compound Detail

CHEMBL3358955

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O=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358955
Phase Preclinical
Structure Type MOL
InChI Key PESLCTHINYVCSC-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
6.86
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26F3NO3
MW 457.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.38

Activity Summary

EC50 9 meas. best 10.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 10.39 9.24 0.0 5
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 7.09 7.03 81.0 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 EC50 6.38 6.31 420.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 5430.0 ng.hr.mL-1 Rattus norvegicus
CL 1.202 mL.min-1.kg-1 Rattus norvegicus
Cmax 1149.75 nM Rattus norvegicus
F 39.0 % Rattus norvegicus
T1/2 9.16 hr Rattus norvegicus
Tmax 2.67 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.041 nM 10.39 Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF as... 25516794
Sphingosine 1-phosphate receptor 1 EC50 = 0.095 nM 10.02 Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF as... 25516794
Sphingosine 1-phosphate receptor 1 EC50 = 0.32 nM 9.49 Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF as... 25516794
Sphingosine 1-phosphate receptor 1 EC50 = 2.5 nM 8.6 Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay 25516794
Sphingosine 1-phosphate receptor 1 EC50 = 20.0 nM 7.7 Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay 25516794
Sphingosine 1-phosphate receptor 5 EC50 = 81.0 nM 7.09 Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay 25516794
Sphingosine 1-phosphate receptor 5 EC50 = 107.0 nM 6.97 Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay 25516794
Sphingosine 1-phosphate receptor 4 EC50 = 420.0 nM 6.38 Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay 25516794
Sphingosine 1-phosphate receptor 4 EC50 = 570.0 nM 6.24 Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay 25516794

Literature References

PubMed DOI Target Context # Activities
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 1 10
25516794 10.1021/ml500422m Rattus norvegicus 8
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 5 4
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 4 4
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 3 2
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 2 2
25516794 10.1021/ml500422m Nucleic Acid 1

Data from ChEMBL 36 via Core Engine