Compound Detail

CHEMBL223453

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O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL223453
Phase	Preclinical
Structure Type	MOL
InChI Key	HMNLBODGLBXMJO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.8

MW (Da)

5.63

ALogP

HBA

HBD

116.8

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.47

EC50 4 meas. best 6.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Streptokinase A CHEMBL1293228	EC50	6.26	6.26	552.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	6.0	6.0	1003.0	1
Streptococcus CHEMBL612313	EC50	5.65	5.65	2256.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.47	5.47	3398.2	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	5.34	5.34	4536.0	1
Unchecked CHEMBL612545	IC50	5.32	5.32	4770.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	5.04	5.04	9180.0	1
MCF7 CHEMBL387	IC50	4.77	4.77	17000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.62	4.62	24000.0	1
Aminopeptidase N CHEMBL4117	IC50	4.29	4.29	51620.0	1
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	4.03	4.03	94000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Streptokinase A	EC50	=	552.0	nM	6.26	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus sp. 'group A'	EC50	=	1003.0	nM	6.0	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus	EC50	=	2256.0	nM	5.65	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	3398.15	nM	5.47	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Zinc finger protein mex-5	EC50	=	4536.0	nM	5.34	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Unchecked	IC50	=	4770.0	nM	5.32	PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi...	-
Envelope glycoprotein gp160	IC50	=	9180.0	nM	5.04	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
MCF7	IC50	=	17000.0	nM	4.77	Antiproliferative activity against MCF7 cells	17123821
NON-PROTEIN TARGET	IC50	=	24000.0	nM	4.62	Antiproliferative activity against ID8 cells	17123821
Aminopeptidase N	IC50	=	51620.0	nM	4.29	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep...	-
Cyclin-dependent kinase 2/cyclin A	IC50	=	94000.0	nM	4.03	Inhibition of CDK2/Cyclin A	17123821

PubMed	DOI	Target Context	# Activities
17123821	10.1016/j.bmc.2006.10.063	NON-PROTEIN TARGET	1
17123821	10.1016/j.bmc.2006.10.063	MCF7	1
17123821	10.1016/j.bmc.2006.10.063	Cyclin-dependent kinase 2/cyclin A	1

Data from ChEMBL 36 via Core Engine