Compound Detail

CHEMBL1323774

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Br.Cc1nc2ncccn2c1-c1csc(Nc2ccc(N(C)C)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1323774
Phase	Preclinical
Structure Type	MOL
InChI Key	VNVXYRPLYQLLIO-UHFFFAOYSA-N
Parent Compound	CHEMBL512603
Active Moiety	CHEMBL512603

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.4

MW (Da)

3.97

ALogP

HBA

HBD

58.4

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.97

IC50 2 meas. best 5.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.97	6.8833	108.0	3
Unchecked CHEMBL612545	IC50	5.14	5.015	7200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	108.0	nM	6.97	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o...	-
Unchecked	EC50	=	128.0	nM	6.89	PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi...	-
Unchecked	EC50	=	163.0	nM	6.79	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o...	-
Unchecked	IC50	=	7200.0	nM	5.14	PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified...	-
Unchecked	IC50	=	12762.0	nM	4.89	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-

Data from ChEMBL 36 via Core Engine