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Compound Detail

CHEMBL1600749

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Cc1ccc(C(=O)Nc2nc3ccccc3c(=O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1600749
Phase Preclinical
Structure Type MOL
InChI Key SOQQRPCGIHRQQC-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
3.22
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.79
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 C16H12N2O2S
MW 296.35
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.61

Activity Summary

EC50 6 meas. best 6.53
IC50 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.53 6.1375 295.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.34 6.34 458.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2
CHEMBL2096976
 IC50 5.57 5.57 2710.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 EC50 5.56 5.56 2740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 295.0 nM 6.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation to Identify Activato... -
Unchecked EC50 = 303.0 nM 6.52 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
Unchecked EC50 = 311.0 nM 6.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
ATP-dependent molecular chaperone HSP82 EC50 = 458.0 nM 6.34 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 IC50 = 2710.0 nM 5.57 PUBCHEM_BIOASSAY: Counterscreen for agonists of nuclear receptor subfamily 2, gr... -
Voltage-gated inwardly rectifying potassium channel KCNH2 EC50 = 2740.0 nM 5.56 PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect h... -
Unchecked EC50 = 10195.0 nM 4.99 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -

Data from ChEMBL 36 via Core Engine