Compound Detail

CHEMBL1405453

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CCOc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1405453
Phase	Preclinical
Structure Type	MOL
InChI Key	SXULOIABZWPHAM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.4

MW (Da)

3.06

ALogP

HBA

HBD

81.9

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.45

IC50 2 meas. best 7.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.25	6.915	55.8	2
Unchecked CHEMBL612545	EC50	6.45	6.45	358.0	1
BJ CHEMBL614358	EC50	6.4	6.33	401.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	55.81	nM	7.25	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
Unchecked	IC50	=	263.0	nM	6.58	PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity...	-
Unchecked	EC50	=	358.0	nM	6.45	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	401.0	nM	6.4	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	406.0	nM	6.39	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	632.0	nM	6.2	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-

Data from ChEMBL 36 via Core Engine