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

CHEMBL2059675

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
CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059675
Phase Preclinical
Structure Type MOL
InChI Key YKTAZUDRNMYAMV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
6.85
ALogP
5
HBA
1
HBD
66.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28F3N3O2S
MW 503.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.89

Activity Summary

EC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 8.7 8.7 2.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 1e-05 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 1.995 nM 8.7 Agonist activity against S1P1 receptor by cell based FRET assay 22500954

Literature References

PubMed DOI Target Context # Activities
22500954 10.1021/jm2016107 Sphingosine 1-phosphate receptor 1 1
22500954 10.1021/jm2016107 Plasma 1

Data from ChEMBL 36 via Core Engine