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Compound Detail

CHEMBL225575

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O=C(O)C1CN(Cc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225575
Phase Preclinical
Structure Type MOL
InChI Key QGDUQFMYMKUVHT-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
6
PK Parameters
14
Publications
0
Known Names

Molecular Properties

485.5
MW (Da)
5.67
ALogP
6
HBA
1
HBD
79.5
PSA (Ų)
0.38
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 C24H18F3N3O3S
MW 485.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.31

Activity Summary

EC50 5 meas. best 9.7
IC50 4 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 9.7 9.26 0.2 3
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 8.08 8.08 8.3 1
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 IC50 7.8 7.8 16.0 1
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 EC50 7.77 6.785 17.0 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 6.0 6.0 1000.0 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.2 mL.min-1.kg-1 Rattus norvegicus
CL - - Canis lupus familiaris
CL - - Macaca mulatta
Cmax 1300.0 nM Rattus norvegicus
F 64.0 % Rattus norvegicus
T1/2 10.5 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 = 0.2 nM 9.7 Activity at human S1P1 receptor expressed in CHO cells by [35S]GTPgammaS binding... 15615513
Sphingosine 1-phosphate receptor 1 EC50 = 0.2 nM 9.7 Agonist activity at human S1P1 receptor expressed in CHO cells by [35S]GTPgammaS... 24125884
Sphingosine 1-phosphate receptor 1 EC50 = 4.2 nM 8.38 Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma... 22264485
Sphingosine 1-phosphate receptor 1 IC50 = 8.3 nM 8.08 Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 5 IC50 = 16.0 nM 7.8 Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 3 EC50 = 17.0 nM 7.77 Activity at human S1P3 receptor expressed in CHO cells by [35S]GTP-gamma-S bindi... 15615513
Sphingosine 1-phosphate receptor 3 IC50 = 1000.0 nM 6.0 Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 3 EC50 = 1600.0 nM 5.8 Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma... 22264485
Sphingosine 1-phosphate receptor 4 IC50 = 10000.0 nM 5.0 Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed ... 15615513

Literature References

PubMed DOI Target Context # Activities
15615513 10.1021/jm0492507 Rattus norvegicus 5
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 1 2
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 3 2
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 4 1
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 5 1
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 2 1
15615513 10.1021/jm0492507 Mus musculus 1
15615513 10.1021/jm0492507 Canis familiaris 1
15615513 10.1021/jm0492507 Rhesus monkey 1
22264485 10.1016/j.bmcl.2011.12.019 Sphingosine 1-phosphate receptor 1 1
22264485 10.1016/j.bmcl.2011.12.019 Sphingosine 1-phosphate receptor 3 1
22264485 10.1016/j.bmcl.2011.12.019 Unchecked 1
24125884 10.1016/j.bmcl.2013.09.058 Mus musculus 1
24125884 10.1016/j.bmcl.2013.09.058 Sphingosine 1-phosphate receptor 1 1

Data from ChEMBL 36 via Core Engine