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Compound Detail

CHEMBL3194778

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COc1cccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3194778
Phase Preclinical
Structure Type MOL
InChI Key AIPRPVPORLDDEX-GXHLCREISA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

464.2
MW (Da)
2.67
ALogP
9
HBA
2
HBD
145.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14BrN5O6
MW 464.23
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.95

Activity Summary

EC50 7 meas. best 5.96
IC50 2 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.96 4.8417 1091.0 6
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.29 5.29 5072.0 1
Unchecked
CHEMBL612545
 IC50 4.5 4.47 31838.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1091.0 nM 5.96 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
ATP-dependent molecular chaperone HSP82 EC50 = 5072.0 nM 5.29 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 10371.0 nM 4.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 20197.0 nM 4.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 26020.0 nM 4.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 28592.0 nM 4.54 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -
Unchecked IC50 = 31838.0 nM 4.5 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -
Unchecked IC50 = 36563.0 nM 4.44 PUBCHEM_BIOASSAY: Absorbance-based bacterial cell-based high throughput dose res... -
Unchecked EC50 = 51079.0 nM 4.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -

Data from ChEMBL 36 via Core Engine