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

CHEMBL4777641

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
O=S(=O)(C(F)F)N1CCCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777641
Phase Preclinical
Structure Type MOL
InChI Key RSGKCQRAGDMSDT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

527.3
MW (Da)
2.90
ALogP
8
HBA
3
HBD
132.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18BrF3N6O4S
MW 527.32
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 6.31 6.31 489.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 489.6 nM 6.31 Inhibition of recombinant human IDO1 assessed as reduction in kynurenine product... 31981851

Literature References

PubMed DOI Target Context # Activities
31981851 10.1016/j.ejmech.2020.112059 Indoleamine 2,3-dioxygenase 1 2

Data from ChEMBL 36 via Core Engine