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Compound Detail

CHEMBL5824498

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O=c1c(NCCSc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)c(NCc2ccncc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5824498
Phase Preclinical
Structure Type MOL
InChI Key ZTIGOTWOKUPOOX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

562.4
MW (Da)
3.03
ALogP
11
HBA
4
HBD
154.6
PSA (Ų)
0.04
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17BrFN7O4S
MW 562.38
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 7.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 7.56 7.56 27.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Indoleamine 2,3-dioxygenase 1 IC50 = 27.8 nM 7.56 Enzyme Assay: HIS-tagged IDO1 protein was recombinantly expressed in Escherichia... -

Data from ChEMBL 36 via Core Engine