Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3728232

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1nc(-c2ccccc2F)cc1-c1cnc(NC(=O)c2ccccc2F)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3728232
Phase Preclinical
Structure Type MOL
InChI Key RTKDYXSOAIMJIP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
4.74
ALogP
5
HBA
1
HBD
59.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14F2N4OS
MW 396.42
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.02

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ORAI1/STIM1
CHEMBL3832644
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ORAI1/STIM1 IC50 = 600.0 nM 6.22 Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed a... -

Data from ChEMBL 36 via Core Engine