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Compound Detail

CHEMBL1473955

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COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1473955
Phase Preclinical
Structure Type MOL
InChI Key BAPYSLMQUITPOO-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
2.48
ALogP
9
HBA
1
HBD
126.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O8S
MW 396.38
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.61

Activity Summary

IC50 7 meas. best 5.42
EC50 1 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.42 5.42 3820.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.41 5.41 3880.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.26 5.26 5510.0 1
Unchecked
CHEMBL612545
 IC50 5.18 4.92 6597.0 2
Caspase-3
CHEMBL2334
 IC50 5.07 5.07 8450.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 4.32 4.32 48258.0 1
Mitochondrial peptide methionine sulfoxide reductase
CHEMBL2007622
 EC50 4.2 4.2 63556.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 6 IC50 = 3820.0 nM 5.42 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 3880.0 nM 5.41 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 5510.0 nM 5.26 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 6597.0 nM 5.18 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Caspase-3 IC50 = 8450.0 nM 5.07 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Unchecked IC50 = 21720.0 nM 4.66 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 48258.0 nM 4.32 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Mitochondrial peptide methionine sulfoxide reductase EC50 = 63556.0 nM 4.2 PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... -

Data from ChEMBL 36 via Core Engine