Compound Detail

CHEMBL1607263

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CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1607263
Phase	Preclinical
Structure Type	MOL
InChI Key	YNKXUMMWJICJAZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

417.5

MW (Da)

4.09

ALogP

HBA

HBD

103.7

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	C20H19NO5S2
MW	417.51
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.20

Activity Summary

IC50 7 meas. best 5.25

EC50 3 meas. best 6.66

Ki 1 meas. best 5.81

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.66	6.66	217.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	5.81	5.81	1550.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.25	4.8	5630.0	2
Unchecked CHEMBL612545	IC50	5.12	4.905	7644.0	2
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.06	5.06	8680.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.94	4.94	11473.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.45	4.45	35523.0	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.3	4.3	50000.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.07	4.07	85915.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	217.0	nM	6.66	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
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
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	5630.0	nM	5.25	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	7644.0	nM	5.12	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	8680.0	nM	5.06	Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in E...	24749893
Zinc finger protein mex-5	EC50	=	11473.0	nM	4.94	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Unchecked	IC50	=	20470.0	nM	4.69	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
RNA-binding protein pos-1	EC50	=	35523.0	nM	4.45	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	44600.0	nM	4.35	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	50000.0	nM	4.3	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	85915.0	nM	4.07	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