Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1706548

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)Nc1ccc2c(=O)n(-c3ccccc3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1706548
Phase Preclinical
Structure Type MOL
InChI Key MUZGWPOHOQOQKK-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
3.01
ALogP
4
HBA
1
HBD
51.1
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 C15H12N2O2S
MW 284.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.35

Activity Summary

IC50 8 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase
CHEMBL1741201
 IC50 5.41 5.41 3920.0 1
CHO
CHEMBL613853
 IC50 5.34 5.34 4530.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.07 4.9133 8520.0 3
Toll-like receptor 9
CHEMBL5804
 IC50 4.91 4.91 12366.0 1
Beta Lactamase
CHEMBL1293246
 IC50 4.84 4.84 14397.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.83 4.83 14800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase IC50 = 3920.0 nM 5.41 PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... -
CHO IC50 = 4530.0 nM 5.34 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 8520.0 nM 5.07 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Toll-like receptor 9 IC50 = 12366.0 nM 4.91 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 13800.0 nM 4.86 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -
Beta Lactamase IC50 = 14397.0 nM 4.84 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 14800.0 nM 4.83 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 15600.0 nM 4.81 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -

Data from ChEMBL 36 via Core Engine