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Compound Detail

CHEMBL5779682

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O=C(CCSc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5779682
Phase Preclinical
Structure Type MOL
InChI Key XNHKXQRBRIBVAJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.3
MW (Da)
1.81
ALogP
8
HBA
4
HBD
132.9
PSA (Ų)
0.16
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15BrFN5O4S
MW 448.27
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.92

Activity Summary

IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 7.52 7.52 30.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 30.1 nM 7.52 Enzyme Assay: HIS-tagged IDO1 protein was recombinantly expressed in Escherichia... -

Data from ChEMBL 36 via Core Engine