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Compound Detail

CHEMBL5816452

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O=c1c(NCCSc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)c(N2CCCCC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5816452
Phase Preclinical
Structure Type MOL
InChI Key VWSXXMGWVYRJBS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

539.4
MW (Da)
3.01
ALogP
10
HBA
3
HBD
132.9
PSA (Ų)
0.07
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20BrFN6O4S
MW 539.39
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.59

Activity Summary

IC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 7.41 7.41 39.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 39.0 nM 7.41 Enzyme Assay: HIS-tagged IDO1 protein was recombinantly expressed in Escherichia... -

Data from ChEMBL 36 via Core Engine