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Compound Detail

CHEMBL162348

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O=C1NC(=S)S/C1=C/c1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162348
Phase Preclinical
Structure Type MOL
InChI Key HTMAJQWJRYVKJO-OVCLIPMQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

422.9
MW (Da)
5.03
ALogP
6
HBA
1
HBD
72.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11ClN2O3S3
MW 422.94
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.11

Activity Summary

IC50 2 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.57 4.57 27000.0 1
CHO
CHEMBL613853
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 27000.0 nM 4.57 Inhibitory concentration against recombinant UDP-N-Acetylmuramate/L-Alanine Liga... 11844704
CHO IC50 = 29000.0 nM 4.54 Cytotoxic effect at mammalian Chinese hamster ovary (CHO) cells; Toxic 11844704

Literature References

PubMed DOI Target Context # Activities
11844704 10.1016/s0960-894x(01)00832-0 Unchecked 1
11844704 10.1016/s0960-894x(01)00832-0 Staphylococcus aureus 1
11844704 10.1016/s0960-894x(01)00832-0 Escherichia coli 1
11844704 10.1016/s0960-894x(01)00832-0 CHO 1

Data from ChEMBL 36 via Core Engine