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Compound Detail

CHEMBL2048293

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N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048293
Phase Preclinical
Structure Type MOL
InChI Key HHVPFOZVFPAJBT-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
7
PK Parameters
15
Publications
0
Known Names

Molecular Properties

468.4
MW (Da)
5.09
ALogP
7
HBA
1
HBD
114.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15F3N4O4
MW 468.39
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.29

Activity Summary

EC50 11 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 10.1 8.81 0.1 5
Sphingosine 1-phosphate receptor 1
CHEMBL1914263
 EC50 10.0 9.235 0.1 2
Sphingosine 1-phosphate receptor 1
CHEMBL1914262
 EC50 9.28 8.77 0.5 2
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 7.68 7.11 21.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 124000.0 ng.hr.mL-1 Rattus norvegicus
CL 0.4217 mL.min-1.kg-1 Rattus norvegicus
Cmax 28.4 nM Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus
T1/2 1.0 hr Homo sapiens
T1/2 4.68 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 = 0.08 nM 10.1 Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF ass... 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 0.1 nM 10.0 Agonist activity against rat S1P1 assessed as accumulation of cAMP by HTRF assay 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 0.25 nM 9.6 Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF ass... 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 0.52 nM 9.28 Agonist activity against mouse S1P1 assessed as accumulation of cAMP by HTRF ass... 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 0.76 nM 9.12 Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF ass... 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 3.4 nM 8.47 Agonist activity against rat S1P1 assessed as accumulation of cAMP by HTRF assay 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 4.8 nM 8.32 Agonist activity against human S1P1 by beta arrestin recruitment assay 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 5.5 nM 8.26 Agonist activity against mouse S1P1 assessed as accumulation of cAMP by HTRF ass... 22633692
Sphingosine 1-phosphate receptor 5 EC50 = 21.0 nM 7.68 Agonist activity against human S1P5 by beta arrestin recruitment assay 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 123.0 nM 6.91 Agonist activity against human S1P1 by beta arrestin recruitment assay 22633692
Sphingosine 1-phosphate receptor 5 EC50 = 289.0 nM 6.54 Agonist activity against human S1P5 by beta arrestin recruitment assay 22633692

Literature References

PubMed DOI Target Context # Activities
22633692 10.1016/j.bmcl.2012.04.129 Sphingosine 1-phosphate receptor 1 9
22633692 10.1016/j.bmcl.2012.04.129 Rattus norvegicus 9
22633692 10.1016/j.bmcl.2012.04.129 Mus musculus 7
22633692 10.1016/j.bmcl.2012.04.129 Sphingosine 1-phosphate receptor 2 2
22633692 10.1016/j.bmcl.2012.04.129 Sphingosine 1-phosphate receptor 3 2
22633692 10.1016/j.bmcl.2012.04.129 Sphingosine 1-phosphate receptor 4 2
22633692 10.1016/j.bmcl.2012.04.129 Sphingosine 1-phosphate receptor 5 2
22633692 10.1016/j.bmcl.2012.04.129 Liver microsomes 2
22633692 10.1016/j.bmcl.2012.04.129 Voltage-gated inwardly rectifying potassium channel KCNH2 2
22633692 10.1016/j.bmcl.2012.04.129 Salmonella typhimurium 2
22633692 10.1016/j.bmcl.2012.04.129 Cytochrome P450 3A4 1
22633692 10.1016/j.bmcl.2012.04.129 Cytochrome P450 2D6 1
22633692 10.1016/j.bmcl.2012.04.129 Cytochrome P450 2C9 1
22633692 10.1016/j.bmcl.2012.04.129 Cytochrome P450 2C19 1
22633692 10.1016/j.bmcl.2012.04.129 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine