Compound Detail

CHEMBL1493936

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N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1493936
Phase	Preclinical
Structure Type	MOL
InChI Key	JKKGUXPHBANSAW-RBCZPYDQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.9

MW (Da)

5.11

ALogP

HBA

HBD

70.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.0

IC50 3 meas. best 6.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	EC50	8.0	8.0	10.0	1
Unchecked CHEMBL612545	IC50	6.71	6.71	195.0	1
Streptococcus CHEMBL612313	EC50	6.64	6.64	228.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	EC50	6.38	6.38	420.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	6.13	6.13	745.1	1
Heat shock factor protein 1 CHEMBL5313	EC50	5.27	5.27	5387.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.24	5.24	5720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
E3 ubiquitin-protein ligase Mdm2	EC50	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R...	-
Unchecked	IC50	=	195.0	nM	6.71	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Streptococcus	EC50	=	228.0	nM	6.64	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	EC50	=	420.0	nM	6.38	PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect h...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	745.12	nM	6.13	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Heat shock factor protein 1	EC50	=	5387.0	nM	5.27	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o...	-
Kappa-type opioid receptor	IC50	=	5720.0	nM	5.24	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa...	-

Data from ChEMBL 36 via Core Engine