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

CHEMBL3359519

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
CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359519
Phase Preclinical
Structure Type MOL
InChI Key BCGUKCVQRODEEB-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
5.99
ALogP
4
HBA
1
HBD
60.7
PSA (Ų)
0.48
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 C24H24F3NO4
MW 447.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.67

Activity Summary

EC50 5 meas. best 10.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 10.17 8.93 0.1 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.067 nM 10.17 Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF as... 25516794
Sphingosine 1-phosphate receptor 1 EC50 = 0.15 nM 9.82 Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF as... 25516794
Sphingosine 1-phosphate receptor 1 EC50 = 0.64 nM 9.19 Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF as... 25516794
Sphingosine 1-phosphate receptor 1 EC50 = 8.6 nM 8.07 Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay 25516794
Sphingosine 1-phosphate receptor 1 EC50 = 40.0 nM 7.4 Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay 25516794

Literature References

PubMed DOI Target Context # Activities
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 1 10
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 5 2
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 4 2
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 3 2
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 2 2

Data from ChEMBL 36 via Core Engine