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Compound Detail

CHEMBL3358917

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CC(C)Cc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358917
Phase Preclinical
Structure Type MOL
InChI Key FAOCLURRKANLDM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
6.47
ALogP
2
HBA
2
HBD
62.3
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 C25H26F3NO3
MW 445.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.10

Activity Summary

EC50 1 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 9.36 9.36 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.44 nM 9.36 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