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Compound Detail

CHEMBL3195142

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Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cc(Cl)ccc2O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3195142
Phase Preclinical
Structure Type MOL
InChI Key JQZACSJTVRZTBZ-SCDVKCJHSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

438.2
MW (Da)
3.52
ALogP
8
HBA
2
HBD
135.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13Cl2N5O5
MW 438.23
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.19

Activity Summary

EC50 8 meas. best 6.12
IC50 2 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.12 5.06 754.0 3
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.99 5.26 1029.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.83 5.83 1481.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.69 5.69 2032.0 1
Streptococcus
CHEMBL612313
 EC50 5.62 5.62 2376.0 1
Phospholipase A2
CHEMBL4426
 IC50 5.26 5.26 5500.0 1
Cysteine protease ATG4B
CHEMBL1741221
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 754.0 nM 6.12 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 1029.0 nM 5.99 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Streptokinase A EC50 = 1481.0 nM 5.83 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 2032.0 nM 5.69 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 2376.0 nM 5.62 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Phospholipase A2 IC50 = 5500.0 nM 5.26 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... -
Unchecked EC50 = 9680.0 nM 5.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Cysteine protease ATG4B IC50 = 21000.0 nM 4.68 PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... -
ATP-dependent molecular chaperone HSP82 EC50 = 29549.0 nM 4.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 88969.0 nM 4.05 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -

Data from ChEMBL 36 via Core Engine