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Compound Detail

CHEMBL3883225

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CN(C)c1ccc(/C=N/Nc2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3883225
Phase Preclinical
Structure Type MOL
InChI Key JKZOOAHLJDXGMS-GZTJUZNOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
3.34
ALogP
3
HBA
1
HBD
27.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16FN3
MW 257.31
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.91

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myeloperoxidase
CHEMBL2439
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myeloperoxidase IC50 = 3100.0 nM 5.51 Inhibition of human MPO 28197313

Literature References

PubMed DOI Target Context # Activities
28197313 10.1021/acsmedchemlett.6b00417 Myeloperoxidase 4

Data from ChEMBL 36 via Core Engine