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Compound Detail

CHEMBL1473428

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O=C(OCc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1473428
Phase Preclinical
Structure Type MOL
InChI Key PLSVGQMXGIHBAW-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
3.06
ALogP
8
HBA
0
HBD
108.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9N3O5S
MW 331.31
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.10

Activity Summary

IC50 8 meas. best 5.25
EC50 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.25 5.25 5560.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.17 5.17 6790.0 1
Unchecked
CHEMBL612545
 IC50 5.12 4.77 7523.0 3
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.0 5.0 10100.0 1
Caspase-3
CHEMBL2334
 IC50 4.84 4.84 14300.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 4.62 4.62 24216.0 1
Mitochondrial peptide methionine sulfoxide reductase
CHEMBL2007622
 EC50 4.48 4.48 33132.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 8 IC50 = 5560.0 nM 5.25 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 6 IC50 = 6790.0 nM 5.17 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 7523.0 nM 5.12 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Sentrin-specific protease 7 IC50 = 10100.0 nM 5.0 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 14300.0 nM 4.84 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 24216.0 nM 4.62 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Unchecked IC50 = 24799.0 nM 4.61 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 26040.0 nM 4.58 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Mitochondrial peptide methionine sulfoxide reductase EC50 = 33132.0 nM 4.48 PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... -

Data from ChEMBL 36 via Core Engine