Compound Detail

CHEMBL1430895

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CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1430895
Phase	Preclinical
Structure Type	MOL
InChI Key	OACAJASVXJLTAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.3

MW (Da)

2.63

ALogP

HBA

HBD

59.9

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 6.13

IC50 3 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	6.8	6.8	160.0	1
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial CHEMBL4105824	EC50	6.13	6.13	749.0	1
General amino acid permease AGP1 CHEMBL1741178	EC50	6.06	6.06	872.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	6.0	6.0	989.0	1
Unchecked CHEMBL612545	EC50	5.59	5.512	2570.0	5
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	4.64	4.64	22870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA damage-inducible transcript 3 protein	IC50	=	160.0	nM	6.8	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial	EC50	=	749.0	nM	6.13	Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibitio...	28435527
General amino acid permease AGP1	EC50	=	872.0	nM	6.06	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-
Sphingosine 1-phosphate receptor 4	IC50	=	989.0	nM	6.0	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Unchecked	EC50	=	2570.0	nM	5.59	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	EC50	=	2660.0	nM	5.58	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel...	-
Unchecked	EC50	=	2730.0	nM	5.56	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce...	-
Unchecked	EC50	=	3187.0	nM	5.5	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	EC50	=	4620.0	nM	5.33	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Sphingosine 1-phosphate receptor 1	IC50	=	22870.0	nM	4.64	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-

PubMed	DOI	Target Context	# Activities
28435527	10.1021/acsmedchemlett.6b00489	No relevant target	3
28435527	10.1021/acsmedchemlett.6b00489	Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial	2

Data from ChEMBL 36 via Core Engine