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Compound Detail

CHEMBL1439384

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COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1439384
Phase Preclinical
Structure Type MOL
InChI Key PRKWNRUVAZZHPH-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

328.7
MW (Da)
2.48
ALogP
6
HBA
0
HBD
99.4
PSA (Ų)
0.63
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 C12H9ClN2O5S
MW 328.73
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.89

Activity Summary

IC50 6 meas. best 7.22
EC50 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thioredoxin glutathione reductase
CHEMBL6110
 IC50 7.22 7.22 60.0 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.41 6.175 391.0 2
Unchecked
CHEMBL612545
 IC50 6.09 6.09 810.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.49 5.49 3261.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 5.33 5.33 4732.0 1
Large ribosomal subunit protein eL19A
CHEMBL1741172
 EC50 4.88 4.88 13130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thioredoxin glutathione reductase IC50 = 60.0 nM 7.22 Inhibition of Schistosoma mansoni thioredoxin glutathione reductase incubated fo... 33479649
Sphingosine 1-phosphate receptor 4 IC50 = 391.0 nM 6.41 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
Unchecked IC50 = 810.0 nM 6.09 PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... -
Sphingosine 1-phosphate receptor 4 IC50 = 1149.0 nM 5.94 PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass... -
Tyrosine-protein kinase JAK2 IC50 = 3261.0 nM 5.49 PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... -
Sphingosine 1-phosphate receptor 1 IC50 = 4732.0 nM 5.33 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -
Large ribosomal subunit protein eL19A EC50 = 13130.0 nM 4.88 PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy... -

Literature References

PubMed DOI Target Context # Activities
33479649 10.1039/D0MD00062K Schistosoma mansoni 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
33479649 10.1039/D0MD00062K Thioredoxin glutathione reductase 1
33479649 10.1039/D0MD00062K Schistosoma japonicum 1
33479649 10.1039/D0MD00062K Schistosoma haematobium 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine