Compound Detail

CHEMBL1329974

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1329974
Phase	Preclinical
Structure Type	MOL
InChI Key	NDBSDAMBGDKOBZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

434.4

MW (Da)

3.43

ALogP

HBA

HBD

146.8

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H14N2O7S2
MW	434.45
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-1.57

Activity Summary

IC50 13 meas. best 5.87

EC50 1 meas. best 5.09

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.87	5.87	1340.0	1
Unchecked CHEMBL612545	IC50	5.61	4.735	2444.0	4
Hexokinase HKDC1 CHEMBL1741200	IC50	5.25	4.89	5620.0	2
Unchecked CHEMBL612545	EC50	5.09	5.09	8070.0	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.91	4.91	12200.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.89	4.89	12864.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	4.87	4.87	13602.5	1
Transitional endoplasmic reticulum ATPase CHEMBL1075145	IC50	4.76	4.76	17430.0	1
Polyadenylate-binding protein 1 CHEMBL1293286	IC50	4.45	4.45	35500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	1340.0	nM	5.87	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	2444.0	nM	5.61	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Hexokinase HKDC1	IC50	=	5620.0	nM	5.25	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Unchecked	IC50	=	7611.0	nM	5.12	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Unchecked	EC50	=	8070.0	nM	5.09	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	12200.0	nM	4.91	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	12864.0	nM	4.89	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	13602.49	nM	4.87	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Transitional endoplasmic reticulum ATPase	IC50	=	17430.0	nM	4.76	PUBCHEM_BIOASSAY: Luminescence counterscreen assay for p97 inhibitors: Dose resp...	-
Hexokinase HKDC1	IC50	=	29400.0	nM	4.53	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Polyadenylate-binding protein 1	IC50	=	35500.0	nM	4.45	PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetyla...	-
Unchecked	IC50	=	73210.0	nM	4.13	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	IC50	=	83470.0	nM	4.08	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-

Literature References

PubMed	DOI	Target Context	# Activities
25634295	10.1021/jm5019093	No relevant target	4
25634295	10.1021/jm5019093	Histone acetyltransferase RTT109	4

Data from ChEMBL 36 via Core Engine