Compound Detail

CHEMBL1308052

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O=c1c2cc(Br)ccc2nc(-c2cccc(C(F)(F)F)c2)n1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1308052
Phase	Preclinical
Structure Type	MOL
InChI Key	RFLPBFKJWNHANS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.1

MW (Da)

4.08

ALogP

HBA

HBD

55.1

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 6.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.35	5.58	451.0	2
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.98	5.4033	1045.0	3
Serine/threonine-protein phosphatase CHEMBL1293271	EC50	4.76	4.655	17270.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	451.0	nM	6.35	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	1045.0	nM	5.98	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
ATP-dependent molecular chaperone HSP82	EC50	=	4038.0	nM	5.39	PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors...	-
ATP-dependent molecular chaperone HSP82	EC50	=	14340.0	nM	4.84	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of...	-
Unchecked	EC50	=	15488.0	nM	4.81	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Serine/threonine-protein phosphatase	EC50	=	17270.0	nM	4.76	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Serine/threonine-protein phosphatase	EC50	=	28074.0	nM	4.55	PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors...	-

Data from ChEMBL 36 via Core Engine