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Compound Detail

CHEMBL5981005

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NS(=O)(=O)c1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5981005
Phase Preclinical
Structure Type MOL
InChI Key LLKJSLXZRHRFBP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
3.42
ALogP
6
HBA
1
HBD
108.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13F4N3O4S
MW 431.37
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.65

Activity Summary

IC50 1 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 7.88 7.88 13.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 13.2 nM 7.88 In Vitro Binding Assay: Newly synthesized compounds were first evaluated for bin... -

Data from ChEMBL 36 via Core Engine