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Compound Detail

CHEMBL5862431

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

Basic Information

ChEMBL ID CHEMBL5862431
Phase Preclinical
Structure Type MOL
InChI Key BMEFOGSLADFPBP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

515.3
MW (Da)
1.42
ALogP
11
HBA
5
HBD
162.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16BrFN6O5S
MW 515.32
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 7.53 7.53 29.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 29.3 nM 7.53 Enzyme Assay: HIS-tagged IDO1 protein was recombinantly expressed in Escherichia... -

Data from ChEMBL 36 via Core Engine