Compound Detail

CHEMBL1335844

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O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1335844
Phase	Preclinical
Structure Type	MOL
InChI Key	DIHWMXSCKBJTOT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

398.5

MW (Da)

3.62

ALogP

HBA

HBD

108.0

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H14N4O3S2
MW	398.47
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-1.36

Activity Summary

IC50 14 meas. best 6.15

EC50 1 meas. best 5.27

Kd 1 meas. best 4.21

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.15	5.91	708.0	2
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	6.13	5.375	741.0	2
Histone acetyltransferase RTT109 CHEMBL3414417	IC50	5.85	5.54	1400.0	2
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	5.5	5.5	3160.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.48	5.48	3318.8	1
Unchecked CHEMBL612545	EC50	5.27	5.27	5350.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	5.0	4.62	9930.0	2
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.0	5.0	10000.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	4.93	4.93	11686.7	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.68	4.68	21100.0	1
Keap1/Nrf2 CHEMBL3038498	Kd	4.21	4.21	61200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	708.04	nM	6.15	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	741.0	nM	6.13	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Histone acetyltransferase RTT109	IC50	=	1400.0	nM	5.85	Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet...	25634295
Unchecked	IC50	=	2157.0	nM	5.67	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
DNA dC->dU-editing enzyme APOBEC-3G	IC50	=	3160.0	nM	5.5	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam...	-
Mannose-6-phosphate isomerase	IC50	=	3318.8	nM	5.48	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Unchecked	EC50	=	5350.0	nM	5.27	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Histone acetyltransferase RTT109	IC50	=	5900.0	nM	5.23	Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet...	25634295
Hexokinase HKDC1	IC50	=	9930.0	nM	5.0	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
DNA damage-inducible transcript 3 protein	IC50	=	10000.0	nM	5.0	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	11686.73	nM	4.93	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	21100.0	nM	4.68	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	23900.0	nM	4.62	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-
Hexokinase HKDC1	IC50	=	57800.0	nM	4.24	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Keap1/Nrf2	Kd	=	61200.0	nM	4.21	Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ...	24417449

Literature References

PubMed	DOI	Target Context	# Activities
25634295	10.1021/jm5019093	No relevant target	4
25634295	10.1021/jm5019093	Histone acetyltransferase RTT109	4
24417449	10.1021/jm4017174	Keap1/Nrf2	1

Data from ChEMBL 36 via Core Engine