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Compound Detail

CHEMBL197081

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Nc1ccc(SSCCNC(=O)/C(Cc2ccc(O)c(Cl)c2)=N/O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197081
Phase Preclinical
Structure Type MOL
InChI Key FKNGYYDVLVQTNP-RCCKNPSSSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
3.56
ALogP
7
HBA
4
HBD
107.9
PSA (Ų)
0.13
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 C17H18ClN3O3S2
MW 411.94
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.13

Activity Summary

IC50 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycothiol S-conjugate amidase
CHEMBL3703
 IC50 4.46 4.46 35000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycothiol S-conjugate amidase IC50 = 35000.0 nM 4.46 Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conju... 16134928
Mycothiol S-conjugate amidase IC50 = 35000.0 nM 4.46 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