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Compound Detail

CHEMBL371412

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O=C(NCCSSc1ccc(F)cc1)/C(Cc1cccc(Br)c1)=N/O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371412
Phase Preclinical
Structure Type MOL
InChI Key UXGRUSNDMCXQMD-LTGZKZEYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
4.52
ALogP
5
HBA
2
HBD
61.7
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16BrFN2O2S2
MW 443.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.45

Activity Summary

IC50 2 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycothiol S-conjugate amidase
CHEMBL3703
 IC50 4.05 4.05 90000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycothiol S-conjugate amidase IC50 = 90000.0 nM 4.05 Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conju... 16134928
Mycothiol S-conjugate amidase IC50 = 90000.0 nM 4.05 Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conju... 16134928

Literature References

PubMed DOI Target Context # Activities
16134928 10.1021/jm050524f Mycothiol S-conjugate amidase 2
16134928 10.1021/jm050524f Bacteria 2

Data from ChEMBL 36 via Core Engine