Compound Detail

CHEMBL3199737

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Brc1ccc(N/N=C(/N=Nc2nn[nH]n2)c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3199737
Phase	Preclinical
Structure Type	MOL
InChI Key	DAXFTEHLGLQKMU-BRAXBSALSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.2

MW (Da)

3.52

ALogP

HBA

HBD

103.6

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 5.59

IC50 4 meas. best 5.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.59	4.66	2548.0	3
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.25	5.25	5596.0	1
Unchecked CHEMBL612545	IC50	5.01	4.9	9870.0	3
Envelope glycoprotein gp160 CHEMBL1293311	IC50	4.53	4.53	29500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	2548.0	nM	5.59	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
ATP-dependent molecular chaperone HSP82	EC50	=	5596.0	nM	5.25	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	IC50	=	9870.0	nM	5.01	PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi...	-
Unchecked	IC50	=	14210.0	nM	4.85	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Unchecked	IC50	=	14360.0	nM	4.84	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Envelope glycoprotein gp160	IC50	=	29500.0	nM	4.53	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
Unchecked	EC50	=	47235.0	nM	4.33	PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ...	-
Unchecked	EC50	=	86515.0	nM	4.06	PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans...	-

Data from ChEMBL 36 via Core Engine