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Compound Detail

CHEMBL3199020

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COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3199020
Phase Preclinical
Structure Type MOL
InChI Key XPQRYAAEEVHBLQ-VIZOYTHASA-N
8
Targets
17
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
2.15
ALogP
7
HBA
2
HBD
109.9
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 C13H12N4O4
MW 288.26
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.65

Activity Summary

EC50 15 meas. best 6.47
IC50 2 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.47 5.7957 340.0 7
Streptokinase A
CHEMBL1293228
 EC50 6.2 6.2 637.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.04 6.04 912.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.83 5.83 1496.0 1
Streptococcus
CHEMBL612313
 EC50 5.78 5.78 1648.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.51 5.51 3077.0 1
BJ
CHEMBL614358
 EC50 5.48 5.2733 3312.0 3
Krueppel-like factor 5
CHEMBL1293249
 IC50 5.39 5.39 4095.0 1
Unchecked
CHEMBL612545
 IC50 4.79 4.79 16160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 340.0 nM 6.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 540.0 nM 6.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Streptokinase A EC50 = 637.0 nM 6.2 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 912.0 nM 6.04 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
ATP-dependent molecular chaperone HSP82 EC50 = 1496.0 nM 5.83 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 1510.0 nM 5.82 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 1608.0 nM 5.79 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Streptococcus EC50 = 1648.0 nM 5.78 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 2966.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Heat shock factor protein 1 EC50 = 3077.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
BJ EC50 = 3312.0 nM 5.48 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 3960.0 nM 5.4 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Krueppel-like factor 5 IC50 = 4095.0 nM 5.39 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 4956.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 5155.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -
BJ EC50 = 9139.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 16160.0 nM 4.79 PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for KLF5 inhibitors: do... -

Data from ChEMBL 36 via Core Engine