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Compound Detail

CHEMBL6005245

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Nc1cc(SCc2cc(C(F)(F)F)ccc2C(F)(F)F)c2nn[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6005245
Phase Preclinical
Structure Type MOL
InChI Key ICHRPMIPFRCMLB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

393.3
MW (Da)
4.27
ALogP
5
HBA
2
HBD
80.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9F6N5S
MW 393.32
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myeloperoxidase
CHEMBL2439
 IC50 8.0 7.85 10.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myeloperoxidase IC50 = 10.0 nM 8.0 MPO Peroxidation (Amplex Red) Assay: MPO peroxidation activity was measured in 1... -
Myeloperoxidase IC50 = 20.0 nM 7.7 MPO Chlorination (APF) Assay : MPO chlorination activity was measured in 100 mM ... -

Data from ChEMBL 36 via Core Engine