Compound Detail

CHEMBL3193510

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COc1ccc(N/N=C(/N=Nc2nc(C)cc(O)n2)c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3193510
Phase	Preclinical
Structure Type	MOL
InChI Key	PYKBAXLXTFFKFP-PCIKRKQGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.4

MW (Da)

4.06

ALogP

HBA

HBD

104.3

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 6.21

IC50 2 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	EC50	6.21	5.6025	615.0	4
Unchecked CHEMBL612545	EC50	5.46	5.3167	3437.0	3
Unchecked CHEMBL612545	IC50	5.25	5.24	5640.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	EC50	=	615.0	nM	6.21	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
Unchecked	EC50	=	3437.0	nM	5.46	PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans...	-
BJ	EC50	=	3684.0	nM	5.43	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
BJ	EC50	=	4086.0	nM	5.39	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	4215.0	nM	5.38	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	5670.0	nM	5.25	PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ...	-
Unchecked	IC50	=	5640.0	nM	5.25	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	EC50	=	5722.0	nM	5.24	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	5910.0	nM	5.23	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-

Data from ChEMBL 36 via Core Engine