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Compound Detail

CHEMBL5885513

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CCNc1c(NCCSc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)c(=O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5885513
Phase Preclinical
Structure Type MOL
InChI Key RRYFMWGDHLTUTH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

499.3
MW (Da)
2.45
ALogP
10
HBA
4
HBD
141.7
PSA (Ų)
0.07
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16BrFN6O4S
MW 499.32
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 7.7 7.7 20.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 20.2 nM 7.7 Enzyme Assay: HIS-tagged IDO1 protein was recombinantly expressed in Escherichia... -

Data from ChEMBL 36 via Core Engine