Compound Detail

CHEMBL1344225

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COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(C)cc2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1344225
Phase	Preclinical
Structure Type	MOL
InChI Key	UKBGNIASULYWLD-FOCLMDBBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

399.3

MW (Da)

3.93

ALogP

HBA

HBD

74.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H16Cl2N2O3S
MW	399.30
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	-1.36

Activity Summary

IC50 12 meas. best 6.7

EC50 2 meas. best 6.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.7	5.81	200.0	5
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	6.4	6.4	396.0	1
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	6.12	6.065	752.0	2
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	EC50	6.02	6.02	960.0	1
Type-1 angiotensin II receptor CHEMBL227	IC50	5.65	5.65	2255.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.42	5.375	3760.0	2
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.35	5.35	4455.0	1
Unchecked CHEMBL612545	EC50	5.24	5.24	5743.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	200.0	nM	6.7	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	IC50	=	320.0	nM	6.5	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Sphingosine 1-phosphate receptor 4	IC50	=	396.0	nM	6.4	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Sphingosine 1-phosphate receptor 2	IC50	=	752.0	nM	6.12	PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S...	-
Unchecked	IC50	=	879.07	nM	6.06	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
E3 ubiquitin-protein ligase Mdm2	EC50	=	960.0	nM	6.02	PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R...	-
Sphingosine 1-phosphate receptor 2	IC50	=	967.0	nM	6.01	PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec...	-
Type-1 angiotensin II receptor	IC50	=	2255.0	nM	5.65	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
Kappa-type opioid receptor	IC50	=	3760.0	nM	5.42	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa...	-
Sphingosine 1-phosphate receptor 1	IC50	=	4455.0	nM	5.35	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Kappa-type opioid receptor	IC50	=	4706.0	nM	5.33	PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re...	-
Unchecked	IC50	=	5500.0	nM	5.26	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	EC50	=	5743.0	nM	5.24	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	IC50	=	29800.0	nM	4.53	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-

Data from ChEMBL 36 via Core Engine