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Compound Detail

CHEMBL570345

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O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL570345
Phase Preclinical
Structure Type MOL
InChI Key RUQGCDMXFBOTMW-UHFFFAOYSA-N
7
Targets
19
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
1.89
ALogP
7
HBA
0
HBD
87.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H6N2O4S2
MW 306.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.11

Activity Summary

IC50 12 meas. best 7.4
EC50 7 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thioredoxin glutathione reductase
CHEMBL6110
 IC50 7.4 7.4 40.0 1
BJ
CHEMBL614358
 EC50 6.09 5.5225 803.0 4
Unchecked
CHEMBL612545
 EC50 5.72 5.62 1890.0 3
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.62 5.62 2393.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.35 5.35 4500.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.13 5.13 7480.0 1
Unchecked
CHEMBL612545
 IC50 4.88 4.595 13020.0 6
Cation channel sperm-associated protein 1
CHEMBL1628462
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thioredoxin glutathione reductase IC50 = 40.0 nM 7.4 Inhibition of Schistosoma mansoni TGR 19761212
BJ EC50 = 803.0 nM 6.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1890.0 nM 5.72 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 2393.0 nM 5.62 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Unchecked EC50 = 2610.0 nM 5.58 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 2778.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 3577.0 nM 5.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 3900.0 nM 5.41 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 4500.0 nM 5.35 PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce... -
BJ EC50 = 7278.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Dual specificity protein phosphatase 3 IC50 = 7480.0 nM 5.13 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
Unchecked IC50 = 13020.0 nM 4.88 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 13967.0 nM 4.86 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 28410.0 nM 4.55 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 33730.0 nM 4.47 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 39120.0 nM 4.41 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 39810.0 nM 4.4 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Cation channel sperm-associated protein 1 IC50 = 40000.0 nM 4.4 Inhibition of CatSper1 channel in human sperm assessed as decrease in sperm hype... -

Literature References

PubMed DOI Target Context # Activities
19761212 10.1021/jm901021k Schistosoma mansoni 7
19761212 10.1021/jm901021k Thioredoxin glutathione reductase 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19761212 10.1021/jm901021k Unchecked 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.6019/EOS300041 Replicase polyprotein 1ab 1
- 10.6019/EOS300044 Replicase polyprotein 1ab 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine