Compound Detail

CHEMBL1999049

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CCn1c(Cl)c(C=O)s/c1=N\S(=O)(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1999049
Phase	Preclinical
Structure Type	MOL
InChI Key	ROQKRUGZHJUJIL-OWBHPGMISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.8

MW (Da)

2.33

ALogP

HBA

HBD

68.5

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.02

EC50 2 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CHO CHEMBL613853	IC50	6.02	6.02	952.0	1
Protein RecA CHEMBL1741171	EC50	5.89	5.89	1300.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.83	5.83	1482.0	1
Type-1 angiotensin II receptor CHEMBL227	IC50	5.65	5.65	2242.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.4	5.4	3976.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.31	5.12	4850.0	2
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.12	5.12	7505.0	1
Beta Lactamase CHEMBL1293246	IC50	4.9	4.9	12470.0	1
Unchecked CHEMBL612545	EC50	4.61	4.61	24800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CHO	IC50	=	952.0	nM	6.02	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Protein RecA	EC50	=	1300.0	nM	5.89	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Sphingosine 1-phosphate receptor 4	IC50	=	1482.0	nM	5.83	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Type-1 angiotensin II receptor	IC50	=	2242.0	nM	5.65	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
Toll-like receptor 9	IC50	=	3976.0	nM	5.4	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Kappa-type opioid receptor	IC50	=	4850.0	nM	5.31	PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re...	-
Sphingosine 1-phosphate receptor 1	IC50	=	7505.0	nM	5.12	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Kappa-type opioid receptor	IC50	=	11800.0	nM	4.93	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa...	-
Beta Lactamase	IC50	=	12470.0	nM	4.9	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-
Unchecked	EC50	=	24800.0	nM	4.61	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits that enhance the survi...	-

Data from ChEMBL 36 via Core Engine