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Compound Detail

CHEMBL1606685

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O=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1606685
Phase Preclinical
Structure Type MOL
InChI Key XMAHHPKHWABKQE-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

324.2
MW (Da)
4.82
ALogP
4
HBA
0
HBD
39.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H7Cl2NO2S
MW 324.19
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.60

Activity Summary

EC50 10 meas. best 6.91
IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.91 5.53 122.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.35 5.6667 443.0 3
Unchecked
CHEMBL612545
 IC50 6.05 5.97 890.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.97 5.97 1080.0 1
Streptococcus
CHEMBL612313
 EC50 5.9 5.9 1269.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.83 5.83 1469.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 122.0 nM 6.91 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 443.0 nM 6.35 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 890.0 nM 6.05 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Streptokinase A EC50 = 1080.0 nM 5.97 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 1269.0 nM 5.9 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 1280.0 nM 5.89 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
ATP-dependent molecular chaperone HSP82 EC50 = 1414.0 nM 5.85 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Streptococcus sp. 'group A' EC50 = 1469.0 nM 5.83 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 2412.0 nM 5.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 9431.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
ATP-dependent molecular chaperone HSP82 EC50 = 15954.0 nM 4.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 27334.0 nM 4.56 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -

Data from ChEMBL 36 via Core Engine