Compound Detail

CHEMBL1368444

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N#Cc1c(O)nc(SCC(=O)c2ccc(Br)cc2)nc1-c1cccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1368444
Phase	Preclinical
Structure Type	MOL
InChI Key	GZYOIVQDBARMEH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.3

MW (Da)

4.52

ALogP

HBA

HBD

86.9

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.43

EC50 3 meas. best 5.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Streptokinase A CHEMBL1293228	EC50	5.69	5.69	2036.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.68	5.68	2101.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.43	5.43	3710.0	1
Streptococcus CHEMBL612313	EC50	5.36	5.36	4359.0	1
Major prion protein CHEMBL4869	IC50	5.21	5.21	6128.0	1
Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628	IC50	5.16	5.16	6890.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	5.11	5.11	7830.0	1
Aminopeptidase N CHEMBL4117	IC50	5.05	5.05	8880.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	4.83	4.83	14900.0	1
Melanocortin receptor 4 CHEMBL259	IC50	4.58	4.58	26451.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Streptokinase A	EC50	=	2036.0	nM	5.69	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus sp. 'group A'	EC50	=	2101.0	nM	5.68	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Dual specificity protein phosphatase 3	IC50	=	3710.0	nM	5.43	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P...	-
Streptococcus	EC50	=	4359.0	nM	5.36	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Major prion protein	IC50	=	6128.0	nM	5.21	PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to...	-
Tyrosine-protein phosphatase non-receptor type 5	IC50	=	6890.0	nM	5.16	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o...	-
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	7830.0	nM	5.11	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P...	-
Aminopeptidase N	IC50	=	8880.0	nM	5.05	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep...	-
Envelope glycoprotein gp160	IC50	=	14900.0	nM	4.83	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
Melanocortin receptor 4	IC50	=	26451.0	nM	4.58	PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay fo...	-

Data from ChEMBL 36 via Core Engine