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Compound Detail

CHEMBL1447924

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O=C(Nc1ccc(F)cc1)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1447924
Phase Preclinical
Structure Type MOL
InChI Key OILXMQDCLHYXBN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
6.44
ALogP
4
HBA
1
HBD
42.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H10F4N2OS2
MW 422.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.18

Activity Summary

IC50 2 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 5.69 5.625 2063.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 2 IC50 = 2063.0 nM 5.69 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -
Sphingosine 1-phosphate receptor 2 IC50 = 2730.0 nM 5.56 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -

Data from ChEMBL 36 via Core Engine