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

CHEMBL407734

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)c1ccc2c(c1)Nc1ccccc1S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL407734
Phase Preclinical
Structure Type MOL
InChI Key JWGBOHJGWOPYCL-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

241.3
MW (Da)
4.10
ALogP
3
HBA
1
HBD
29.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11NOS
MW 241.31
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.05

Activity Summary

IC50 11 meas. best 6.89
EC50 1 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 EC50 7.42 7.42 38.0 1
NADPH oxidase 1
CHEMBL1287628
 IC50 6.89 6.432 128.6 5
NADPH oxidase 4
CHEMBL1250375
 IC50 5.52 5.41 3000.0 2
Cytochrome b-245 heavy chain
CHEMBL1287627
 IC50 5.52 5.41 3000.0 2
NADPH oxidase 3
CHEMBL1741216
 IC50 5.52 5.52 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 EC50 = 38.0 nM 7.42 Inhibition of erastin-induced ferroptosis in human HT-1080 cells assessed as cel... 33065375
NADPH oxidase 1 IC50 = 128.6 nM 6.89 PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay t... -
NADPH oxidase 1 IC50 = 156.0 nM 6.81 PUBCHEM_BIOASSAY: Luminescence-based cell-based dose response assay to identify ... -
NADPH oxidase 1 IC50 = 250.0 nM 6.6 PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identi... -
NADPH oxidase 1 IC50 = 250.0 nM 6.6 Inhibition of human NOX1 transfected in HEK293T cells incubated for 16 hrs and m... 37650225
NADPH oxidase 3 IC50 = 3000.0 nM 5.52 PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identi... -
Cytochrome b-245 heavy chain IC50 = 3000.0 nM 5.52 Inhibition of human NOX2 transfected in HEK293T cells incubated for 16 hrs ans m... 37650225
NADPH oxidase 3 IC50 = 3000.0 nM 5.52 Inhibition of human NOX3 transfected in HEK293T cells incubated for 16 hrs ans m... 37650225
NADPH oxidase 4 IC50 = 3000.0 nM 5.52 Inhibition of human NOX4 transfected in HEK293T cells incubated for 16 hrs ans m... 37650225
NADPH oxidase 4 IC50 = 5000.0 nM 5.3 PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identi... -
Cytochrome b-245 heavy chain IC50 = 5000.0 nM 5.3 PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identi... -
NADPH oxidase 1 IC50 = 5500.0 nM 5.26 PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identi... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
17606915 10.1073/pnas.0609752104 Androgen receptor 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
33065375 10.1016/j.ejmech.2020.112842 HT-1080 1
37650225 10.1021/acs.jmedchem.3c00770 NADPH oxidase 1 1
37650225 10.1021/acs.jmedchem.3c00770 Cytochrome b-245 heavy chain 1
37650225 10.1021/acs.jmedchem.3c00770 NADPH oxidase 3 1
37650225 10.1021/acs.jmedchem.3c00770 NADPH oxidase 4 1

Data from ChEMBL 36 via Core Engine