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Compound Detail

CHEMBL1916401

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CCN(c1ccc2[nH]ncc2c1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1916401
Phase Preclinical
Structure Type MOL
InChI Key KNDMPBIVHVHIMT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
4.82
ALogP
3
HBA
1
HBD
66.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13F6N3O2S
MW 437.37
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.86

Activity Summary

EC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 6.43 6.43 372.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 372.0 nM 6.43 Agonist activity at human S1P1 receptor 21852130

Literature References

PubMed DOI Target Context # Activities
21852130 10.1016/j.bmcl.2011.05.110 Sphingosine 1-phosphate receptor 1 1

Data from ChEMBL 36 via Core Engine