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Compound Detail

CHEMBL69612

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O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69612
Phase Preclinical
Structure Type MOL
InChI Key VGDGBMXDKZEVTF-YDCWOTKKSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
2.23
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H6N2O4S2
MW 282.30
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.66

Activity Summary

IC50 8 meas. best 6.35
EC50 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL2725
 IC50 6.35 6.35 450.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.72 5.72 1921.0 1
Unchecked
CHEMBL612545
 EC50 5.04 5.04 9070.0 1
Bifunctional protein GlmU
CHEMBL1293297
 IC50 4.72 4.72 19070.0 1
Unchecked
CHEMBL612545
 IC50 4.66 4.6167 21720.0 3
Troponin, cardiac muscle
CHEMBL2095202
 IC50 4.4 4.4 40212.0 1
Beta-lactamase TEM
CHEMBL3652
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 450.0 nM 6.35 Inhibitory activity against class C Beta-lactamase isolated from Enterobacter cl... 11012024
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1920.96 nM 5.72 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Unchecked EC50 = 9070.0 nM 5.04 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Bifunctional protein GlmU IC50 = 19070.0 nM 4.72 PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl tra... -
Unchecked IC50 = 21720.0 nM 4.66 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 22180.0 nM 4.65 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 29170.0 nM 4.54 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Troponin, cardiac muscle IC50 = 40212.0 nM 4.4 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Beta-lactamase TEM IC50 = 100000.0 nM 4.0 Inhibitory activity against class A Beta-lactamase TEM isolated from Enterobacte... 11012024

Literature References

PubMed DOI Target Context # Activities
11012024 10.1016/s0960-894x(00)00444-3 Pseudomonas aeruginosa 8
11012024 10.1016/s0960-894x(00)00444-3 Enterobacter cloacae 6
11012024 10.1016/s0960-894x(00)00444-3 Serratia marcescens 6
11012024 10.1016/s0960-894x(00)00444-3 Escherichia coli 4
11012024 10.1016/s0960-894x(00)00444-3 Beta-lactamase 1
11012024 10.1016/s0960-894x(00)00444-3 Beta-lactamase TEM 1

Data from ChEMBL 36 via Core Engine