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Compound Detail

CHEMBL425563

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O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425563
Phase Preclinical
Structure Type MOL
InChI Key NCUVDYUSQOEZTJ-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
15
PK Parameters
20
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
5.53
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20F3NO3S
MW 447.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.86

Activity Summary

IC50 9 meas. best 8.92
EC50 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 9.3 9.3 0.5 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 8.92 8.92 1.2 3
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 IC50 7.64 7.64 23.0 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 6.28 6.28 530.0 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 5.8 5.8 1600.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 12.3 mL.min-1.kg-1 Rattus norvegicus
CL 12.3 mL.min-1.kg-1 Rattus norvegicus
CL 2200.0 mL.min-1.g-1 Canis lupus familiaris
CL 1.5 mL.min-1.kg-1 Macaca mulatta
Cmax 300.0 nM Rattus norvegicus
Cmax 1.3 microM.hr Canis lupus familiaris
Cmax 1800.0 nM Macaca mulatta
F 79.0 % Rattus norvegicus
F 79.0 % Rattus norvegicus
F 66.0 % Canis lupus familiaris
F 76.0 % Macaca mulatta
T1/2 6.7 hr Rattus norvegicus
T1/2 6.7 hr Rattus norvegicus
T1/2 9.7 hr Canis lupus familiaris
T1/2 12.5 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.5 nM 9.3 Activity at human S1P1 receptor expressed in CHO cells by [35S]GTPgammaS binding... 15615513
Sphingosine 1-phosphate receptor 1 IC50 = 1.2 nM 8.92 Inhibition of [33P]S1P binding to S1P1 receptor expressed in CHO cells 16697189
Sphingosine 1-phosphate receptor 1 IC50 = 1.2 nM 8.92 Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 1 IC50 = 1.2 nM 8.92 Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 5 IC50 = 23.0 nM 7.64 Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 5 IC50 = 23.0 nM 7.64 Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 3 IC50 = 530.0 nM 6.28 Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 3 IC50 = 530.0 nM 6.28 Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed ... 15615513
Sphingosine 1-phosphate receptor 4 IC50 = 1600.0 nM 5.8 Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 4 IC50 = 1600.0 nM 5.8 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 48
15615513 10.1021/jm0492507 Rhesus monkey 6
15615513 10.1021/jm0492507 Canis familiaris 6
16621543 10.1016/j.bmcl.2006.03.090 Rattus norvegicus 4
16697189 10.1016/j.bmcl.2006.04.084 Unchecked 3
16190743 10.1021/jm0503244 Rattus norvegicus 3
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 1 2
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 1 1
15615513 10.1021/jm0492507 Mus musculus 1
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 2 1
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 5 1
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 4 1
15615513 10.1021/jm0492507 Sphingosine 1-phosphate receptor 3 1
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 2 1
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 3 1
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 4 1
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 5 1
16697189 10.1016/j.bmcl.2006.04.084 Sphingosine 1-phosphate receptor 1 1
16190743 10.1021/jm0503244 Unchecked 1
16190743 10.1021/jm0503244 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine