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Compound Detail

CHEMBL1563623

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O=C(/C=C/c1ccc([N+](=O)[O-])o1)NNC(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1563623
Phase Preclinical
Structure Type MOL
InChI Key HXOOESROJHMMSY-FNORWQNLSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

319.2
MW (Da)
1.80
ALogP
5
HBA
2
HBD
114.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10FN3O5
MW 319.25
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.90

Activity Summary

EC50 13 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.63 5.7675 232.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.92 5.92 1188.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.74 5.3 1801.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.59 5.59 2576.0 1
BJ
CHEMBL614358
 EC50 5.53 5.3567 2930.0 3
Streptococcus
CHEMBL612313
 EC50 4.99 4.99 10307.0 1
Zinc finger protein mex-5
CHEMBL1293319
 EC50 4.61 4.61 24816.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 232.0 nM 6.63 PUBCHEM_BIOASSAY: Luminescence-based Microorganism Dose Response HTS to Identify... -
ATP-dependent molecular chaperone HSP82 EC50 = 1188.0 nM 5.92 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 1235.0 nM 5.91 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Streptokinase A EC50 = 1801.0 nM 5.74 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 2576.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 2930.0 nM 5.53 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 4098.0 nM 5.39 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 4103.0 nM 5.39 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
BJ EC50 = 7043.0 nM 5.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 7261.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus EC50 = 10307.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Streptokinase A EC50 = 13898.0 nM 4.86 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Zinc finger protein mex-5 EC50 = 24816.0 nM 4.61 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -

Data from ChEMBL 36 via Core Engine