Compound Detail

CHEMBL1574879

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COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccccc2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1574879
Phase	Preclinical
Structure Type	MOL
InChI Key	XNTUIWIKFGPDFS-CCEZHUSRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

385.3

MW (Da)

3.62

ALogP

HBA

HBD

74.3

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H14Cl2N2O3S
MW	385.27
Aromatic Rings	2
Heavy Atoms	24
NP-Likeness	-1.31

Activity Summary

IC50 13 meas. best 6.58

EC50 7 meas. best 6.73

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.73	5.8683	185.0	6
Unchecked CHEMBL612545	IC50	6.58	5.646	260.0	5
CHO CHEMBL613853	IC50	6.34	6.34	453.4	1
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	6.03	5.96	942.0	2
Protein RecA CHEMBL1741171	EC50	5.5	5.5	3140.0	1
Type-1 angiotensin II receptor CHEMBL227	IC50	5.41	5.41	3933.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.23	5.23	5840.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.15	5.135	7100.0	2
Beta Lactamase CHEMBL1293246	IC50	4.8	4.8	16000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	185.0	nM	6.73	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	197.0	nM	6.71	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	IC50	=	260.0	nM	6.58	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
CHO	IC50	=	453.44	nM	6.34	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Unchecked	IC50	=	600.0	nM	6.22	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Sphingosine 1-phosphate receptor 2	IC50	=	942.0	nM	6.03	PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec...	-
Unchecked	EC50	=	998.0	nM	6.0	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Sphingosine 1-phosphate receptor 2	IC50	=	1277.0	nM	5.89	PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S...	-
Unchecked	IC50	=	1275.0	nM	5.89	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
Protein RecA	EC50	=	3140.0	nM	5.5	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Type-1 angiotensin II receptor	IC50	=	3933.0	nM	5.41	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
Unchecked	EC50	=	4565.0	nM	5.34	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	EC50	=	5927.0	nM	5.23	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Toll-like receptor 9	IC50	=	5840.0	nM	5.23	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Unchecked	EC50	=	6343.0	nM	5.2	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Kappa-type opioid receptor	IC50	=	7100.0	nM	5.15	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa...	-
Kappa-type opioid receptor	IC50	=	7624.0	nM	5.12	PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re...	-
Unchecked	IC50	=	8710.0	nM	5.06	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Beta Lactamase	IC50	=	16000.0	nM	4.8	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-
Unchecked	IC50	=	33000.0	nM	4.48	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-

Data from ChEMBL 36 via Core Engine