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Compound Detail

CHEMBL1595820

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COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1595820
Phase Preclinical
Structure Type MOL
InChI Key SZCXNOMNBFVNRN-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

490.5
MW (Da)
4.14
ALogP
7
HBA
1
HBD
114.6
PSA (Ų)
0.43
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 C25H22N4O5S
MW 490.54
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.85

Activity Summary

EC50 9 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 6.83 6.83 149.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.73 6.73 186.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.71 5.795 193.0 2
Unchecked
CHEMBL612545
 EC50 6.49 5.5775 326.0 4
Streptococcus
CHEMBL612313
 EC50 6.07 6.07 855.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 149.0 nM 6.83 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 186.0 nM 6.73 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
ATP-dependent molecular chaperone HSP82 EC50 = 193.0 nM 6.71 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 326.0 nM 6.49 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 795.0 nM 6.1 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Streptococcus EC50 = 855.0 nM 6.07 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 5817.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
ATP-dependent molecular chaperone HSP82 EC50 = 13296.0 nM 4.88 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked EC50 = 32893.0 nM 4.48 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -

Data from ChEMBL 36 via Core Engine