Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5639106

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1[nH]c(=S)n(Cc2ccccc2[C@@H]2C[C@H](C(F)F)CCN2)c2cc[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5639106
Phase Preclinical
Structure Type MOL
InChI Key GUABFGKQFZNTFS-RISCZKNCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.74
ALogP
4
HBA
3
HBD
65.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20F2N4OS
MW 390.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myeloperoxidase
CHEMBL2439
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myeloperoxidase IC50 = 1.0 nM 9.0 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