Compound Detail

CHEMBL1365988

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CCCC(=O)NC(c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1365988
Phase	Preclinical
Structure Type	MOL
InChI Key	LJHWCRCDVDMSTC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.4

MW (Da)

3.45

ALogP

HBA

HBD

118.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 6.08

IC50 3 meas. best 5.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.08	6.08	840.0	1
Unchecked CHEMBL612545	EC50	6.08	4.9175	826.0	4
Unchecked CHEMBL612545	IC50	5.06	4.69	8650.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	826.0	nM	6.08	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	840.0	nM	6.08	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	IC50	=	8650.0	nM	5.06	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	EC50	=	20268.0	nM	4.69	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Unchecked	EC50	=	22860.0	nM	4.64	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	IC50	=	25350.0	nM	4.6	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	38900.0	nM	4.41	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	EC50	=	55201.0	nM	4.26	PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi...	-

Data from ChEMBL 36 via Core Engine