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Compound Detail

CHEMBL1591913

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CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1591913
Phase Preclinical
Structure Type MOL
InChI Key WBFVHGCBIJYBMI-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.75
ALogP
6
HBA
1
HBD
98.5
PSA (Ų)
0.50
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 C15H20N2O5S
MW 340.40
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.51

Activity Summary

IC50 7 meas. best 5.25
EC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.25 5.25 5630.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.19 5.19 6500.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.09 5.09 8120.0 1
Unchecked
CHEMBL612545
 IC50 5.04 4.77 9222.0 2
Caspase-3
CHEMBL2334
 IC50 4.86 4.86 13700.0 1
Mitochondrial peptide methionine sulfoxide reductase
CHEMBL2007622
 EC50 4.64 4.64 22917.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 4.07 4.07 85510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 8 IC50 = 5630.0 nM 5.25 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 6 IC50 = 6500.0 nM 5.19 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 8120.0 nM 5.09 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 9222.0 nM 5.04 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Caspase-3 IC50 = 13700.0 nM 4.86 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Mitochondrial peptide methionine sulfoxide reductase EC50 = 22917.0 nM 4.64 PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... -
Unchecked IC50 = 31315.0 nM 4.5 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 85510.0 nM 4.07 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -

Data from ChEMBL 36 via Core Engine