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

CHEMBL2059677

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)cncc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059677
Phase Preclinical
Structure Type MOL
InChI Key QNDRRVJOUAJPFU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
6.04
ALogP
6
HBA
1
HBD
85.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24F3N3O3S
MW 479.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.85

Activity Summary

EC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 7.6 7.6 25.1 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0012 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 25.12 nM 7.6 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