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Compound Detail

CHEMBL1916402

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FC(F)(F)c1cc(-c2nc(-c3ccc4[nH]ncc4c3)no2)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1916402
Phase Preclinical
Structure Type MOL
InChI Key RUYPRVGBSMQYQJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.3
MW (Da)
5.32
ALogP
4
HBA
1
HBD
67.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H8F6N4O
MW 398.27
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.72

Activity Summary

EC50 2 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 8.14 8.085 7.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 7.2 nM 8.14 Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as in... 21852130
Sphingosine 1-phosphate receptor 1 EC50 = 9.4 nM 8.03 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 2

Data from ChEMBL 36 via Core Engine