Compound Detail

CHEMBL1333294

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Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1333294
Phase	Preclinical
Structure Type	MOL
InChI Key	KYUNCRLYSFICHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.4

MW (Da)

4.12

ALogP

HBA

HBD

63.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.89

IC50 1 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.89	6.4433	129.0	3
BJ CHEMBL614358	EC50	6.31	5.5433	493.0	3
Unchecked CHEMBL612545	IC50	5.38	5.38	4170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	129.0	nM	6.89	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	EC50	=	303.0	nM	6.52	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
BJ	EC50	=	493.0	nM	6.31	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	576.0	nM	6.24	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	1214.0	nM	5.92	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	4170.0	nM	5.38	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
BJ	EC50	=	82544.0	nM	4.08	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-

Data from ChEMBL 36 via Core Engine