Compound Detail

CHEMBL1494120

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1494120
Phase	Preclinical
Structure Type	MOL
InChI Key	YHPGXJXWMDNSDU-CCEZHUSRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

419.7

MW (Da)

4.28

ALogP

HBA

HBD

74.3

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H13Cl3N2O3S
MW	419.72
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	-1.43

Activity Summary

IC50 13 meas. best 6.75

EC50 1 meas. best 6.21

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.75	5.424	180.0	5
CHO CHEMBL613853	IC50	6.33	6.33	463.4	1
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	EC50	6.21	6.21	620.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.7	5.7	1990.0	1
Type-1 angiotensin II receptor CHEMBL227	IC50	5.63	5.63	2349.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.49	5.49	3270.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.35	5.35	4467.0	1
Beta Lactamase CHEMBL1293246	IC50	5.11	5.11	7828.0	1
Melanocortin receptor 4 CHEMBL259	IC50	5.0	5.0	9966.0	1
Nuclear receptor coactivator 3 CHEMBL1293301	IC50	4.33	4.33	46850.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	180.0	nM	6.75	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Unchecked	IC50	=	270.0	nM	6.57	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
CHO	IC50	=	463.4	nM	6.33	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
E3 ubiquitin-protein ligase Mdm2	EC50	=	620.0	nM	6.21	PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R...	-
DNA damage-inducible transcript 3 protein	IC50	=	1990.0	nM	5.7	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Type-1 angiotensin II receptor	IC50	=	2349.0	nM	5.63	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
X-box-binding protein 1	IC50	=	3270.0	nM	5.49	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Toll-like receptor 9	IC50	=	4467.0	nM	5.35	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Unchecked	IC50	=	7650.0	nM	5.12	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Beta Lactamase	IC50	=	7828.0	nM	5.11	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-
Melanocortin receptor 4	IC50	=	9966.0	nM	5.0	PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay fo...	-
Unchecked	IC50	=	41700.0	nM	4.38	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-
Nuclear receptor coactivator 3	IC50	=	46850.0	nM	4.33	PUBCHEM_BIOASSAY: Fluorescence for the identification of compounds that decrease...	-
Unchecked	IC50	=	49900.0	nM	4.3	PUBCHEM_BIOASSAY: uHTS fluorescence for the identification of compounds that dec...	-

Data from ChEMBL 36 via Core Engine