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Compound Detail

CHEMBL4750297

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NS(=O)(=O)N1CCCC[C@H]1CNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4750297
Phase Preclinical
Structure Type MOL
InChI Key OJNWWKLEXDSIQE-JTQLQIEISA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

492.3
MW (Da)
1.69
ALogP
8
HBA
4
HBD
159.0
PSA (Ų)
0.21
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19BrFN7O4S
MW 492.33
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.80

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 6.75 6.665 177.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 177.35 nM 6.75 Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-f... 31981851
Indoleamine 2,3-dioxygenase 1 IC50 = 261.7 nM 6.58 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