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Compound Detail

CHEMBL1916572

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CCc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1916572
Phase Preclinical
Structure Type MOL
InChI Key KKFNCSCZYDWYCE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
4.74
ALogP
5
HBA
1
HBD
96.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20F3N3O4
MW 459.42
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.39

Activity Summary

EC50 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 8.57 8.57 2.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 2.7 nM 8.57 Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as in... 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