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Compound Detail

CHEMBL3403623

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CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCCC2CC(=O)O)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403623
Phase Preclinical
Structure Type MOL
InChI Key YYERQLHBQBHYKE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
6.38
ALogP
4
HBA
1
HBD
60.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F3NO4
MW 461.48
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.72

Activity Summary

EC50 1 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 8.48 8.48 3.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 3.3 nM 8.48 Agonist activity at human S1P1 receptor assessed as change in cAMP level by homo... 25532755

Literature References

PubMed DOI Target Context # Activities
25532755 10.1016/j.bmcl.2014.11.089 Sphingosine 1-phosphate receptor 1 2

Data from ChEMBL 36 via Core Engine