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Compound Detail

CHEMBL2336078

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C/C(=N\OCc1ccc(-c2ccccc2C(F)(F)F)cc1)c1ccc(CNCCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2336078
Phase Preclinical
Structure Type MOL
InChI Key COCBNIDSQFTWFQ-FDAWAROLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
5.88
ALogP
4
HBA
2
HBD
70.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25F3N2O3
MW 470.49
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.86

Activity Summary

EC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 1700.0 nM 5.77 Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 1... 24900670

Literature References

PubMed DOI Target Context # Activities
24900670 10.1021/ml300396r Sphingosine 1-phosphate receptor 1 1

Data from ChEMBL 36 via Core Engine