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Compound Detail

CHEMBL1471498

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COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1471498
Phase Preclinical
Structure Type MOL
InChI Key YQHPOSDABMOWAK-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
3.41
ALogP
8
HBA
0
HBD
110.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O7
MW 398.37
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.29

Activity Summary

IC50 8 meas. best 6.03
EC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 6.8 6.8 160.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 6.03 5.1 936.0 2
Unchecked
CHEMBL612545
 IC50 5.98 5.685 1053.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.53 5.07 2930.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.3 5.3 4970.0 1
Caspase-3
CHEMBL2334
 IC50 4.5 4.5 31900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 160.0 nM 6.8 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Sentrin-specific protease 6 IC50 = 936.0 nM 6.03 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 1053.0 nM 5.98 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Sentrin-specific protease 7 IC50 = 2930.0 nM 5.53 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 4040.0 nM 5.39 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Sentrin-specific protease 8 IC50 = 4970.0 nM 5.3 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 24600.0 nM 4.61 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 31900.0 nM 4.5 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Sentrin-specific protease 6 IC50 = 66800.0 nM 4.17 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine