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Compound Detail

CHEMBL3358912

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O=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358912
Phase Preclinical
Structure Type MOL
InChI Key MVGWUTBTXDYMND-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
6.93
ALogP
2
HBA
2
HBD
62.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26F3NO3
MW 457.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.07

Activity Summary

EC50 1 meas. best 10.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 10.14 10.14 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.073 nM 10.14 Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF as... 25516790

Literature References

PubMed DOI Target Context # Activities
37948883 10.1016/j.ejmech.2023.115921 Staphylococcus aureus 5
25516790 10.1021/ml500389m Sphingosine 1-phosphate receptor 1 2

Data from ChEMBL 36 via Core Engine