Compound Detail

CHEMBL1564699

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O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1564699
Phase	Preclinical
Structure Type	MOL
InChI Key	NLRVCTAQYTWYQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

423.9

MW (Da)

4.18

ALogP

HBA

HBD

103.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H14ClNO5S2
MW	423.90
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.34

Activity Summary

IC50 9 meas. best 5.57

EC50 3 meas. best 5.62

Ki 2 meas. best 6.09

Kd 1 meas. best 4.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	6.09	6.09	820.0	1
Fatty acid-binding protein, adipocyte CHEMBL2083	Ki	5.64	5.64	2300.0	1
Protein RecA CHEMBL1741171	EC50	5.62	5.62	2390.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.57	5.57	2700.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.38	4.855	4170.0	2
Hexokinase HKDC1 CHEMBL1741200	IC50	5.33	5.0533	4670.0	3
Unchecked CHEMBL612545	IC50	5.3	5.07	5000.0	2
Zinc finger protein mex-5 CHEMBL1293319	EC50	5.2	5.2	6299.0	1
Keap1/Nrf2 CHEMBL3038498	Kd	4.82	4.82	15300.0	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.52	4.52	29900.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.43	4.43	36786.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	820.0	nM	6.09	Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origi...	24749893
Fatty acid-binding protein, adipocyte	Ki	=	2300.0	nM	5.64	Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Esc...	27460668
Protein RecA	EC50	=	2390.0	nM	5.62	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	2700.0	nM	5.57	Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in E...	24749893
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	4170.0	nM	5.38	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Hexokinase HKDC1	IC50	=	4670.0	nM	5.33	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Unchecked	IC50	=	5000.0	nM	5.3	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Zinc finger protein mex-5	EC50	=	6299.0	nM	5.2	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Hexokinase HKDC1	IC50	=	8900.0	nM	5.05	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain...	-
Unchecked	IC50	=	14284.0	nM	4.84	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Keap1/Nrf2	Kd	=	15300.0	nM	4.82	Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ...	24417449
Hexokinase HKDC1	IC50	=	16700.0	nM	4.78	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	29900.0	nM	4.52	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-
RNA-binding protein pos-1	EC50	=	36786.0	nM	4.43	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	46300.0	nM	4.33	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-

Literature References

PubMed	DOI	Target Context	# Activities
28595068	10.1016/j.ejmech.2017.05.055	Unchecked	5
27460668	10.1016/j.bmc.2016.07.022	Fatty acid-binding protein, adipocyte	3
24749893	10.1021/jm500010b	Induced myeloid leukemia cell differentiation protein Mcl-1	2
28595068	10.1016/j.ejmech.2017.05.055	Staphylococcus aureus	2
24417449	10.1021/jm4017174	Keap1/Nrf2	1
28595068	10.1016/j.ejmech.2017.05.055	Escherichia coli	1
28595068	10.1016/j.ejmech.2017.05.055	Enterococcus faecalis	1
28595068	10.1016/j.ejmech.2017.05.055	Staphylococcus epidermidis	1

Data from ChEMBL 36 via Core Engine