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Compound Detail

CHEMBL1372492

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COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1372492
Phase Preclinical
Structure Type MOL
InChI Key IKJNIILAEOEKNA-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.20
ALogP
4
HBA
1
HBD
68.3
PSA (Ų)
0.59
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 C20H16N2O3S
MW 364.43
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.31

Activity Summary

EC50 9 meas. best 6.47
IC50 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.47 5.552 342.0 5
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.38 6.38 412.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.97 5.97 1076.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.59 5.59 2558.0 1
Streptococcus
CHEMBL612313
 EC50 5.14 5.14 7284.0 1
Unchecked
CHEMBL612545
 IC50 4.74 4.74 18199.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 342.0 nM 6.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Streptococcus sp. 'group A' EC50 = 412.0 nM 6.38 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 1076.0 nM 5.97 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 1093.0 nM 5.96 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
ATP-dependent molecular chaperone HSP82 EC50 = 2558.0 nM 5.59 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 3981.0 nM 5.4 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Streptococcus EC50 = 7284.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 7500.0 nM 5.12 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 15500.0 nM 4.81 PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... -
Unchecked IC50 = 18199.0 nM 4.74 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine