Compound Detail

CHEMBL1349116

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Cc1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1349116
Phase	Preclinical
Structure Type	MOL
InChI Key	QUENMWHMXOJNPA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.4

MW (Da)

3.10

ALogP

HBA

HBD

81.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.9

IC50 2 meas. best 5.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	EC50	6.9	6.17	127.0	3
Unchecked CHEMBL612545	EC50	6.28	6.28	529.0	1
Unchecked CHEMBL612545	IC50	5.48	4.895	3300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	EC50	=	127.0	nM	6.9	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	223.0	nM	6.65	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	529.0	nM	6.28	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	3300.0	nM	5.48	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
BJ	EC50	=	10954.0	nM	4.96	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	IC50	=	49000.0	nM	4.31	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-

Data from ChEMBL 36 via Core Engine