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Compound Detail

CHEMBL4755628

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O=S(=O)(c1ccccc1)N1CCCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755628
Phase Preclinical
Structure Type MOL
InChI Key FNDFEYXOSGUBLB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

553.4
MW (Da)
3.73
ALogP
8
HBA
3
HBD
132.9
PSA (Ų)
0.17
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 C21H22BrFN6O4S
MW 553.41
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -2.06

Activity Summary

IC50 1 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 6.23 6.23 585.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 585.2 nM 6.23 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 1

Data from ChEMBL 36 via Core Engine