Compound Detail

CHEMBL3198720

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Oc1cnnc(N/N=C/c2ccccn2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3198720
Phase	Preclinical
Structure Type	MOL
InChI Key	MWIFRGUKPXHEAT-VZUCSPMQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

216.2

MW (Da)

0.42

ALogP

HBA

HBD

96.2

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 9 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	EC50	6.1	5.4575	798.0	4
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.06	6.06	875.0	1
Unchecked CHEMBL612545	EC50	5.9	5.455	1256.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	EC50	=	798.0	nM	6.1	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
ATP-dependent molecular chaperone HSP82	EC50	=	875.0	nM	6.06	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	1256.0	nM	5.9	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Unchecked	EC50	=	2495.0	nM	5.6	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
BJ	EC50	=	4187.0	nM	5.38	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
BJ	EC50	=	6061.0	nM	5.22	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	6346.0	nM	5.2	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	7321.0	nM	5.13	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	7625.0	nM	5.12	PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans...	-

Data from ChEMBL 36 via Core Engine