Compound Detail

CHEMBL1465938

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COc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1465938
Phase	Preclinical
Structure Type	MOL
InChI Key	WWPDFQGBFIREKS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

419.5

MW (Da)

3.53

ALogP

HBA

HBD

112.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H17NO6S2
MW	419.48
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.10

Activity Summary

IC50 14 meas. best 5.69

EC50 1 meas. best 6.63

Ki 1 meas. best 5.03

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.63	6.63	234.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.69	5.02	2030.0	2
Sentrin-specific protease 6 CHEMBL1741215	IC50	5.42	5.42	3810.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.14	5.14	7170.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	5.03	5.03	9390.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	5.03	5.03	9310.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	4.98	4.7	10500.0	3
Caspase-3 CHEMBL2334	IC50	4.95	4.95	11200.0	1
Unchecked CHEMBL612545	IC50	4.76	4.76	17200.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	4.7	4.7	19900.0	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.68	4.68	21100.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.5	4.5	31800.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.12	4.12	75858.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	234.0	nM	6.63	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	2030.0	nM	5.69	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Sentrin-specific protease 6	IC50	=	3810.0	nM	5.42	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	7170.0	nM	5.14	Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in E...	24749893
Sentrin-specific protease 8	IC50	=	9390.0	nM	5.03	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	9310.0	nM	5.03	Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origi...	24749893
Hexokinase HKDC1	IC50	=	10500.0	nM	4.98	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain...	-
Caspase-3	IC50	=	11200.0	nM	4.95	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Hexokinase HKDC1	IC50	=	12000.0	nM	4.92	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Unchecked	IC50	=	17200.0	nM	4.76	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Sentrin-specific protease 7	IC50	=	19900.0	nM	4.7	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	21100.0	nM	4.68	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-
Apoptotic protease-activating factor 1	IC50	=	31800.0	nM	4.5	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	44900.0	nM	4.35	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-
Hexokinase HKDC1	IC50	=	63300.0	nM	4.2	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	75858.0	nM	4.12	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-

Literature References

PubMed	DOI	Target Context	# Activities
24749893	10.1021/jm500010b	Induced myeloid leukemia cell differentiation protein Mcl-1	2

Data from ChEMBL 36 via Core Engine