Compound Detail

CHEMBL1492648

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CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1492648
Phase	Preclinical
Structure Type	MOL
InChI Key	HZSJKGMPEXGXBV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

302.3

MW (Da)

2.57

ALogP

HBA

HBD

59.9

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H9F3N2O2S
MW	302.28
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	-1.39

Activity Summary

IC50 10 meas. best 5.96

EC50 8 meas. best 6.18

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
General amino acid permease AGP1 CHEMBL1741178	EC50	6.18	6.18	653.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.96	5.96	1090.0	1
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial CHEMBL4105824	EC50	5.66	5.66	2201.0	1
Unchecked CHEMBL612545	EC50	5.66	5.4825	2214.0	4
CHO CHEMBL613853	IC50	5.49	5.49	3234.0	1
Protein RecA CHEMBL1741171	EC50	5.26	5.26	5530.0	1
Unchecked CHEMBL612545	IC50	5.17	4.96	6680.0	2
Heat shock factor protein 1 CHEMBL5313	EC50	5.05	5.05	8844.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.02	5.02	9605.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.0	5.0	10000.0	1
Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101	IC50	5.0	5.0	9973.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	4.78	4.78	16700.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	4.68	4.68	20800.0	1
Beta Lactamase CHEMBL1293246	IC50	4.54	4.54	29065.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
General amino acid permease AGP1	EC50	=	653.0	nM	6.18	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-
Sphingosine 1-phosphate receptor 4	IC50	=	1090.0	nM	5.96	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Unchecked	EC50	=	2214.0	nM	5.66	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial	EC50	=	2201.0	nM	5.66	Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibitio...	28435527
Unchecked	EC50	=	2551.0	nM	5.59	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
CHO	IC50	=	3234.0	nM	5.49	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Unchecked	EC50	=	4360.0	nM	5.36	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel...	-
Unchecked	EC50	=	4800.0	nM	5.32	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce...	-
Protein RecA	EC50	=	5530.0	nM	5.26	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	6680.0	nM	5.17	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Heat shock factor protein 1	EC50	=	8844.0	nM	5.05	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Toll-like receptor 9	IC50	=	9605.0	nM	5.02	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Signal transducer and activator of transcription 1-alpha/beta	IC50	=	9973.0	nM	5.0	PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (C...	-
DNA damage-inducible transcript 3 protein	IC50	=	10000.0	nM	5.0	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Sphingosine 1-phosphate receptor 1	IC50	=	16700.0	nM	4.78	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Unchecked	IC50	=	17990.0	nM	4.75	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Signal transducer and activator of transcription 3	IC50	=	20800.0	nM	4.68	PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based h...	-
Beta Lactamase	IC50	=	29065.0	nM	4.54	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-

Literature References

PubMed	DOI	Target Context	# Activities
28435527	10.1021/acsmedchemlett.6b00489	Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial	2
34488023	10.1016/j.ejmech.2021.113809	Toll-like receptor 8	2

Data from ChEMBL 36 via Core Engine