Compound Detail

CHEMBL393287

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CCCn1c(Nc2nc3ccccc3n2C)nc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL393287
Phase	Preclinical
Structure Type	MOL
InChI Key	LJBKHCAHPZUGRD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

305.4

MW (Da)

4.08

ALogP

HBA

HBD

47.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 5.93

IC50 3 meas. best 4.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.93	5.93	1170.0	1
Unchecked CHEMBL612545	EC50	5.88	5.1625	1330.0	4
Unchecked CHEMBL612545	IC50	4.84	4.3667	14379.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-dependent molecular chaperone HSP82	EC50	=	1170.0	nM	5.93	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	1330.0	nM	5.88	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Unchecked	EC50	=	6720.0	nM	5.17	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel...	-
Unchecked	EC50	=	7010.0	nM	5.15	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce...	-
Unchecked	IC50	=	14379.0	nM	4.84	PUBCHEM_BIOASSAY: Counterscreen for IDE inhibitors: Luminescence-based cell-base...	-
Unchecked	EC50	=	35800.0	nM	4.45	PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators...	-
Unchecked	IC50	=	65350.0	nM	4.18	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	IC50	=	83020.0	nM	4.08	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-

PubMed	DOI	Target Context	# Activities
17600722	10.1016/j.bmc.2007.06.017	Trichinella spiralis	6

Data from ChEMBL 36 via Core Engine