Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2048287

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048287
Phase Preclinical
Structure Type MOL
InChI Key ODAGRTXRMUHDND-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
8
PK Parameters
9
Publications
0
Known Names

Molecular Properties

468.4
MW (Da)
5.16
ALogP
6
HBA
2
HBD
125.0
PSA (Ų)
0.41
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 -0.99

Activity Summary

EC50 13 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 9.12 8.308 0.8 5
Sphingosine 1-phosphate receptor 1
CHEMBL1914263
 EC50 8.85 8.795 1.4 2
Sphingosine 1-phosphate receptor 1
CHEMBL1914262
 EC50 8.59 8.335 2.6 2
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 7.96 7.89 11.0 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 EC50 6.62 6.475 239.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 11000.0 ng.hr.mL-1 Rattus norvegicus
CL 1.39 mL.min-1.kg-1 Rattus norvegicus
Cmax 2.989 nM Rattus norvegicus
F 32.5 % 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 5.46 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 = 0.75 nM 9.12 Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF ass... 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 1.1 nM 8.96 Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF ass... 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 1.4 nM 8.85 Agonist activity against rat S1P1 assessed as accumulation of cAMP by HTRF assay 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 1.73 nM 8.76 Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF ass... 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 1.8 nM 8.74 Agonist activity against rat S1P1 assessed as accumulation of cAMP by HTRF assay 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 2.6 nM 8.59 Agonist activity against mouse S1P1 assessed as accumulation of cAMP by HTRF ass... 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 8.3 nM 8.08 Agonist activity against mouse S1P1 assessed as accumulation of cAMP by HTRF ass... 22633692
Sphingosine 1-phosphate receptor 5 EC50 = 11.0 nM 7.96 Agonist activity against human S1P5 by beta arrestin recruitment assay 22633692
Sphingosine 1-phosphate receptor 5 EC50 = 15.0 nM 7.82 Agonist activity against human S1P5 by beta arrestin recruitment assay 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 36.0 nM 7.44 Agonist activity against human S1P1 by beta arrestin recruitment assay 22633692
Sphingosine 1-phosphate receptor 1 EC50 = 55.0 nM 7.26 Agonist activity against human S1P1 by beta arrestin recruitment assay 22633692
Sphingosine 1-phosphate receptor 4 EC50 = 239.0 nM 6.62 Agonist activity against human S1P4 by beta arrestin recruitment assay 22633692
Sphingosine 1-phosphate receptor 4 EC50 = 462.0 nM 6.33 Agonist activity against human S1P4 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 6
22633692 10.1016/j.bmcl.2012.04.129 Mus musculus 3
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 Liver 1

Data from ChEMBL 36 via Core Engine