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Compound Detail

CHEMBL1462906

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N#Cc1c(O)nc(SCc2cccc(C(F)(F)F)c2)nc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1462906
Phase Preclinical
Structure Type MOL
InChI Key VLQLCRVTTSCBBQ-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
5.03
ALogP
5
HBA
1
HBD
69.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12F3N3OS
MW 387.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.98

Activity Summary

IC50 6 meas. best 5.19
EC50 5 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 5.71 5.455 1970.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.58 5.58 2626.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.19 5.19 6480.0 1
HEK293
CHEMBL614818
 EC50 5.18 5.18 6550.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 5.12 5.12 7500.0 1
Tumor necrosis factor
CHEMBL1825
 IC50 5.09 5.09 8050.0 1
Streptococcus
CHEMBL612313
 EC50 4.99 4.99 10263.0 1
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 4.98 4.98 10400.0 1
HEK293
CHEMBL614818
 IC50 4.88 4.8 13193.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 1970.0 nM 5.71 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 2626.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 6335.0 nM 5.2 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 6480.0 nM 5.19 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
HEK293 EC50 = 6550.0 nM 5.18 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 7500.0 nM 5.12 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... -
Tumor necrosis factor IC50 = 8050.0 nM 5.09 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Streptococcus EC50 = 10263.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Envelope glycoprotein gp160 IC50 = 10400.0 nM 4.98 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -
HEK293 IC50 = 13193.0 nM 4.88 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 19049.78 nM 4.72 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -

Data from ChEMBL 36 via Core Engine