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Compound Detail

CHEMBL5641725

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O=c1[nH]c(=S)n(Cc2ccccc2[C@@H]2CC(F)(F)CCN2)c2cc[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5641725
Phase Preclinical
Structure Type MOL
InChI Key XGYMFBQYPBEHHA-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.50
ALogP
4
HBA
3
HBD
65.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F2N4OS
MW 376.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.40

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myeloperoxidase
CHEMBL2439
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myeloperoxidase IC50 = 3.0 nM 8.52 Inhibition of human MPO using H2O2 as substrate measured after 15 mins by chemil... 38746891

Literature References

PubMed DOI Target Context # Activities
38746891 10.1021/acsmedchemlett.4c00133 Myeloperoxidase 1

Data from ChEMBL 36 via Core Engine