Compound Detail

CHEMBL1377737

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COc1ccc(C[S+]([O-])/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1377737
Phase	Preclinical
Structure Type	MOL
InChI Key	SFXGKNBNDTZBEW-FOCLMDBBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.3

MW (Da)

3.63

ALogP

HBA

HBD

83.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.27

EC50 1 meas. best 6.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.27	5.34	540.0	6
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	EC50	6.25	6.25	560.0	1
Type-1 angiotensin II receptor CHEMBL227	IC50	5.54	5.54	2919.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.28	5.18	5220.0	2
Nuclear receptor coactivator 3 CHEMBL1293301	IC50	4.78	4.78	16650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	540.0	nM	6.27	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
E3 ubiquitin-protein ligase Mdm2	EC50	=	560.0	nM	6.25	PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R...	-
Unchecked	IC50	=	1570.0	nM	5.8	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Unchecked	IC50	=	1648.0	nM	5.78	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
Type-1 angiotensin II receptor	IC50	=	2919.0	nM	5.54	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
Unchecked	IC50	=	4310.0	nM	5.37	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Kappa-type opioid receptor	IC50	=	5220.0	nM	5.28	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa...	-
Kappa-type opioid receptor	IC50	=	8263.0	nM	5.08	PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re...	-
Nuclear receptor coactivator 3	IC50	=	16650.0	nM	4.78	PUBCHEM_BIOASSAY: Fluorescence for the identification of compounds that decrease...	-
Unchecked	IC50	=	31500.0	nM	4.5	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	48050.0	nM	4.32	PUBCHEM_BIOASSAY: uHTS fluorescence for the identification of compounds that dec...	-

Data from ChEMBL 36 via Core Engine