Compound Detail

CHEMBL2030270

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O=C(O)CSc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2030270
Phase	Preclinical
Structure Type	MOL
InChI Key	GVAXUAIZKLJWSB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

395.5

MW (Da)

3.58

ALogP

HBA

HBD

103.7

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	C16H13NO5S3
MW	395.48
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-1.69

Activity Summary

IC50 13 meas. best 5.52

Ki 11 meas. best 5.81

Kd 2 meas. best 4.44

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886	Ki	5.81	5.81	1550.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	5.81	5.81	1550.0	2
Unchecked CHEMBL612545	IC50	5.52	5.3133	3000.0	6
Bcl-2-related protein A1 CHEMBL6044	IC50	5.34	5.34	4610.0	1
Bcl-2-related protein A1 CHEMBL6044	Ki	5.21	5.21	6140.0	1
BCL2A1/BID CHEMBL5169268	Ki	5.21	5.21	6140.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.15	5.15	7120.0	1
NCI-H1975 CHEMBL614348	IC50	5.0	5.0	10000.0	1
HCC515 CHEMBL4296386	IC50	4.96	4.96	11000.0	1
NCI-H226 CHEMBL614740	IC50	4.89	4.89	13000.0	1
HCC95 CHEMBL4296387	IC50	4.89	4.89	13000.0	1
NCI-H2122 CHEMBL1075533	IC50	4.47	4.47	34000.0	1
Keap1/Nrf2 CHEMBL3038498	Kd	4.44	4.44	36600.0	1
BCL2L2/BID CHEMBL5169271	Ki	4.43	4.43	37530.0	1
Bcl-2-like protein 2 CHEMBL4677	Ki	4.43	4.43	37530.0	1
BCL2/BID CHEMBL5169265	Ki	4.26	4.26	54650.0	1
Apoptosis regulator Bcl-2 CHEMBL4860	Ki	4.26	4.26	54650.0	1
Bcl-2-like protein 1 CHEMBL4625	Ki	4.0	4.0	99000.0	1
Bcl-xL/BH3-interacting domain death agonist CHEMBL3883285	Ki	4.0	4.0	99000.0	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/BH3-interacting domain death agonist	Ki	=	1550.0	nM	5.81	Binding affinity to Mcl-1/Bid (unknown origin) assessed as inhibition constant b...	33333396
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	1550.0	nM	5.81	Inhibition of MCL1 (unknown origin) by fluorescence polarization assay	29407973
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	1550.0	nM	5.81	Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origi...	24749893
Unchecked	IC50	=	3000.0	nM	5.52	Inhibition of chymotrypsin-like activity of rabbit erythrocyte 20S proteasome be...	29113763
Unchecked	IC50	=	3000.0	nM	5.52	Inhibition of chymotrypsin-like activity of proteasome by fluorogenic assay	22220566
Unchecked	IC50	=	3540.0	nM	5.45	Inhibition of chymotrypsin-like activity of proteasome in human MDA-MB-231 cells...	22220566
Bcl-2-related protein A1	IC50	=	4610.0	nM	5.34	Inhibition of recombinant Bfl-1 (1-152) (unknown origin) by TR-FRET assay	38373466
Bcl-2-related protein A1	Ki	=	6140.0	nM	5.21	Displacement of Flu-BID/FAM-BID from His-tagged A1-BFL-1 (1 to 151) (unknown ori...	24749893
BCL2A1/BID	Ki	=	6140.0	nM	5.21	Binding affinity to Bfl-1/Bid (unknown origin) by fluorescence polarization assa...	33333396
Unchecked	IC50	=	7000.0	nM	5.16	Growth inhibition of human H1375 cells incubated for 3 days	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	7120.0	nM	5.15	Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in E...	24749893
Unchecked	IC50	=	7220.0	nM	5.14	Inhibition of chymotrypsin-like activity of proteasome in human MDA-MB-468 cells...	22220566
Unchecked	IC50	=	8100.0	nM	5.09	Inhibition of postglutamylpeptidase hydrolysis-like activity of proteasome by fl...	22220566
NCI-H1975	IC50	=	10000.0	nM	5.0	Growth inhibition of human NCI-H1975 cells incubated for 3 days	-
HCC515	IC50	=	11000.0	nM	4.96	Growth inhibition of human HCC515 cells incubated for 3 days	-
NCI-H226	IC50	=	13000.0	nM	4.89	Growth inhibition of human NCI-H226 cells incubated for 3 days	-
HCC95	IC50	=	13000.0	nM	4.89	Growth inhibition of human HCC95 cells incubated for 3 days	-
NCI-H2122	IC50	=	34000.0	nM	4.47	Growth inhibition of human NCI-H2122 cells incubated for 3 days	-
Keap1/Nrf2	Kd	=	36600.0	nM	4.44	Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ...	24417449
Bcl-2-like protein 2	Ki	=	37530.0	nM	4.43	Displacement of Flu-BID/FAM-BID from His-tagged BCLW (1 to 155) (unknown origin)...	24749893

Literature References

PubMed	DOI	Target Context	# Activities
22220566	10.1021/jm201118h	Unchecked	9
24749893	10.1021/jm500010b	Induced myeloid leukemia cell differentiation protein Mcl-1	3
24417449	10.1021/jm4017174	Keap1/Nrf2	1
24749893	10.1021/jm500010b	Bcl-2-related protein A1	1
24749893	10.1021/jm500010b	Apoptosis regulator Bcl-2	1
24749893	10.1021/jm500010b	Bcl-2-like protein 2	1
24749893	10.1021/jm500010b	Bcl-2-like protein 1	1
29407973	10.1016/j.ejmech.2018.01.076	Induced myeloid leukemia cell differentiation protein Mcl-1	1
29113763	10.1016/j.bmcl.2017.10.055	Unchecked	1
29426629	10.1016/j.bmc.2018.01.017	Proteasome Macropain subunit MB1	1
33333396	10.1016/j.ejmech.2020.113038	Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist	1
33333396	10.1016/j.ejmech.2020.113038	BCL2A1/BID	1
33333396	10.1016/j.ejmech.2020.113038	BCL2/BID	1
33333396	10.1016/j.ejmech.2020.113038	Bcl-xL/BH3-interacting domain death agonist	1
33333396	10.1016/j.ejmech.2020.113038	BCL2L2/BID	1
38373466	10.1016/j.bmcl.2024.129658	Bcl-2-related protein A1	1

Data from ChEMBL 36 via Core Engine