Compound Detail

CHEMBL1331211

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1331211
Phase	Preclinical
Structure Type	MOL
InChI Key	WUGANDSUVKXMEC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

468.4

MW (Da)

4.29

ALogP

HBA

HBD

103.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H14BrNO5S2
MW	468.35
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.24

Activity Summary

Ki 23 meas. best 6.75

IC50 20 meas. best 6.89

EC50 3 meas. best 6.61

Kd 1 meas. best 4.83

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone acetyltransferase RTT109 CHEMBL3414417	IC50	6.89	6.89	130.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	6.75	6.27	180.0	9
Unchecked CHEMBL612545	Ki	6.68	5.82	210.0	2
Protein RecA CHEMBL1741171	EC50	6.61	6.61	244.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	6.51	6.065	310.0	2
Histone acetyltransferase p300 CHEMBL3784	IC50	6.48	6.48	330.0	1
Unchecked CHEMBL612545	IC50	6.05	5.325	900.0	4
Histone acetyltransferase GCN5 CHEMBL4669	IC50	5.92	5.92	1200.0	1
Apoptosis regulator Bcl-2 CHEMBL4860	Ki	5.54	4.935	2900.0	4
MOLT-4 CHEMBL614177	IC50	5.5	5.5	3140.0	1
HL-60 CHEMBL383	IC50	5.5	5.5	3130.0	1
Bcl-2-related protein A1 CHEMBL6044	Ki	5.5	5.3467	3170.0	3
RPMI-8226 CHEMBL614882	IC50	5.24	5.24	5770.0	1
NCI-H1299 CHEMBL612255	IC50	5.22	5.22	6080.0	1
Bcl-2-like protein 1 CHEMBL4625	Ki	5.11	4.69	7850.0	3
Bcl-2-like protein 2 CHEMBL4677	Ki	5.09	5.09	8190.0	2
Zinc finger protein mex-5 CHEMBL1293319	EC50	5.09	5.09	8174.0	1
Bcl-2-related protein A1 CHEMBL6044	IC50	5.08	5.08	8410.0	1
PC-3 CHEMBL390	IC50	5.07	5.07	8430.0	1
Jurkat CHEMBL397	IC50	5.01	5.01	9790.0	1
MV4-11 CHEMBL613835	IC50	4.96	4.96	10870.0	1
HepG2 CHEMBL395	IC50	4.94	4.94	11370.0	1
Keap1/Nrf2 CHEMBL3038498	Kd	4.83	4.83	14700.0	1
K562 CHEMBL385	IC50	4.82	4.82	15110.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.68	4.68	20723.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.43	4.43	37250.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone acetyltransferase RTT109	IC50	=	130.0	nM	6.89	Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet...	25634295
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	180.0	nM	6.75	Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Mcl1 (unknown origin) by f...	31079964
Unchecked	Ki	=	210.0	nM	6.68	Inhibition of 5-FAM-BH3 peptide binding to N-terminal His8-tagged human MCL-1 (2...	32088497
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	210.0	nM	6.68	Inhibition of Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 as substrate incubated ...	33229135
Protein RecA	EC50	=	244.0	nM	6.61	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	310.0	nM	6.51	Inhibition of human recombinant Mcl-1 by Surface Plasmon Resonance assay	38597264
Histone acetyltransferase p300	IC50	=	330.0	nM	6.48	Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using ...	25634295
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	490.0	nM	6.31	Inhibition of human MCl-1 by fluorescence polarization assay	31129454
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	490.0	nM	6.31	Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origi...	24749893
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	490.0	nM	6.31	Binding affinity to recombinant human Mcl-1 assessed as inhibition constant by f...	38597264
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	490.0	nM	6.31	Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant	38597264
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	490.0	nM	6.31	Inhibition of MCL1 (unknown origin) by fluorescence polarization assay	29407973
Unchecked	IC50	=	900.0	nM	6.05	Inhibition of full length human GST tagged LC3 (1 to 120 residues)/p62 (unknown ...	32193054
Histone acetyltransferase GCN5	IC50	=	1200.0	nM	5.92	Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetra...	25634295
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	1870.0	nM	5.73	Inhibition of fluorescein-labeled Bid BH3 peptide (79 to 99 residues) binding to...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	1910.0	nM	5.72	Inhibition of Mcl-1 (unknown origin) assessed as inhibition constant	38373466
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	2400.0	nM	5.62	Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in E...	24749893
Apoptosis regulator Bcl-2	Ki	=	2900.0	nM	5.54	Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by f...	31079964
MOLT-4	IC50	=	3140.0	nM	5.5	Antiproliferative activity against human MOLT-4 cells incubated for 72 hrs by MT...	32088497
HL-60	IC50	=	3130.0	nM	5.5	Cytotoxicity against human HL60 cells assessed as intracellular ATP level after ...	24749893

Literature References

PubMed	DOI	Target Context	# Activities
32088497	10.1016/j.ejmech.2020.112142	Unchecked	11
32088497	10.1016/j.ejmech.2020.112142	HepG2	10
25634295	10.1021/jm5019093	Histone acetyltransferase RTT109	6
25634295	10.1021/jm5019093	No relevant target	4
24749893	10.1021/jm500010b	Induced myeloid leukemia cell differentiation protein Mcl-1	3
38373466	10.1016/j.bmcl.2024.129658	Bcl-2-related protein A1	3
38597264	10.1021/acs.jmedchem.3c01998	Induced myeloid leukemia cell differentiation protein Mcl-1	3
25634295	10.1021/jm5019093	Histone acetyltransferase GCN5	2
-	10.1039/C5MD00582E	MEF	2
25634295	10.1021/jm5019093	Histone acetyltransferase p300	2
24749893	10.1021/jm500010b	K562	2
24749893	10.1021/jm500010b	MV4-11	2
24749893	10.1021/jm500010b	HL-60	2
24417449	10.1021/jm4017174	Keap1/Nrf2	1
-	10.1039/C5MD00582E	Induced myeloid leukemia cell differentiation protein Mcl-1	1
38597264	10.1021/acs.jmedchem.3c01998	Apoptosis regulator Bcl-2	1
24749893	10.1021/jm500010b	Bcl-2-like protein 1	1
31079964	10.1016/j.bmc.2019.05.003	Bcl-2-like protein 1	1
31079964	10.1016/j.bmc.2019.05.003	Induced myeloid leukemia cell differentiation protein Mcl-1	1
24749893	10.1021/jm500010b	Bcl-2-related protein A1	1

Data from ChEMBL 36 via Core Engine