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Compound Detail

CHEMBL3403619

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O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403619
Phase Preclinical
Structure Type MOL
InChI Key ISBCPWVJRHMKFI-UHFFFAOYSA-N
9
Targets
12
Activities
2
Assay Types
8
PK Parameters
10
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
6.08
ALogP
3
HBA
3
HBD
74.3
PSA (Ų)
0.41
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 C26H27F3N2O3
MW 472.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.09

Activity Summary

EC50 11 meas. best 10.52
IC50 1 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 10.52 9.8867 0.0 3
Sphingosine 1-phosphate receptor 1
CHEMBL1914263
 EC50 10.4 10.4 0.0 1
Sphingosine-1-phosphate receptor 1
CHEMBL3559680
 EC50 10.4 10.4 0.0 1
Unchecked
CHEMBL612545
 EC50 10.4 10.4 0.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL1914262
 EC50 10.3 10.3 0.1 1
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 8.24 8.24 5.8 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 8.08 8.08 8.3 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 EC50 7.58 7.58 26.0 1
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 EC50 5.0 5.0 10000.0 1
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 EC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1320.0 ng.hr.mL-1 Rattus norvegicus
CL 10.72 mL.min-1.kg-1 Rattus norvegicus
Cmax 4148060358.51 nM Rattus norvegicus
F 2.0 % Rattus norvegicus
T1/2 1.0 hr Mus musculus
T1/2 1.0 hr Rattus norvegicus
T1/2 1.0 hr Homo sapiens
T1/2 9.49 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 = 0.03 nM 10.52 Agonist activity at human S1P1 receptor assessed as change in cAMP level by homo... 25532755
Sphingosine 1-phosphate receptor 1 EC50 = 0.04 nM 10.4 Agonist activity at rat S1P1 receptor assessed as change in cAMP level by homoge... 25532755
Sphingosine-1-phosphate receptor 1 EC50 = 0.04 nM 10.4 Agonist activity at dog S1P1 receptor assessed as change in cAMP level by homoge... 25532755
Unchecked EC50 = 0.04 nM 10.4 Agonist activity at monkey S1P1 receptor assessed as change in cAMP level by hom... 25532755
Sphingosine 1-phosphate receptor 1 EC50 = 0.05 nM 10.3 Agonist activity at mouse S1P1 receptor assessed as change in cAMP level by homo... 25532755
Sphingosine 1-phosphate receptor 1 EC50 = 0.06 nM 10.22 Agonist activity at human S1P1 receptor assessed as change in cAMP level by homo... 25532755
Sphingosine 1-phosphate receptor 1 EC50 = 1.2 nM 8.92 Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay 25532755
Sphingosine 1-phosphate receptor 5 EC50 = 5.8 nM 8.24 Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay 25532755
Sphingosine 1-phosphate receptor 1 IC50 = 8.34 nM 8.08 In Vitro Binding Assay: Newly synthesized compounds were first evaluated for bin... -
Sphingosine 1-phosphate receptor 4 EC50 = 26.0 nM 7.58 Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay 25532755
Sphingosine 1-phosphate receptor 2 EC50 = 10000.0 nM 5.0 Agonist activity at human S1P2 receptor by beta-arrestin recruitment assay 25532755
Sphingosine 1-phosphate receptor 3 EC50 = 10000.0 nM 5.0 Agonist activity at human S1P3 receptor by beta-arrestin recruitment assay 25532755

Literature References

PubMed DOI Target Context # Activities
25532755 10.1016/j.bmcl.2014.11.089 Sphingosine 1-phosphate receptor 1 11
25532755 10.1016/j.bmcl.2014.11.089 Rattus norvegicus 7
25532755 10.1016/j.bmcl.2014.11.089 Unchecked 3
25532755 10.1016/j.bmcl.2014.11.089 Sphingosine 1-phosphate receptor 4 2
25532755 10.1016/j.bmcl.2014.11.089 Sphingosine 1-phosphate receptor 5 2
25532755 10.1016/j.bmcl.2014.11.089 Liver microsome 2
25532755 10.1016/j.bmcl.2014.11.089 Sphingosine-1-phosphate receptor 1 1
25532755 10.1016/j.bmcl.2014.11.089 Sphingosine 1-phosphate receptor 2 1
25532755 10.1016/j.bmcl.2014.11.089 Sphingosine 1-phosphate receptor 3 1
25532755 10.1016/j.bmcl.2014.11.089 Liver 1

Data from ChEMBL 36 via Core Engine