Compound Detail

CHEMBL1361821

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CCOC(=O)COc1ccccc1/C=C\[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1361821
Phase	Preclinical
Structure Type	MOL
InChI Key	AKHFFHDDAUYJKO-FPLPWBNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

251.2

MW (Da)

1.88

ALogP

HBA

HBD

78.7

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 6.47

IC50 4 meas. best 6.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Integrin alpha-4 CHEMBL278	EC50	6.47	6.47	335.2	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	6.02	6.02	962.0	1
CHO CHEMBL613853	IC50	5.72	5.72	1920.0	1
Unchecked CHEMBL612545	EC50	5.54	5.43	2850.0	2
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.47	5.47	3417.0	1
BJ CHEMBL614358	EC50	5.46	5.1433	3478.0	3
Heat shock factor protein 1 CHEMBL5313	EC50	5.39	5.39	4033.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.31	5.31	4869.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Integrin alpha-4	EC50	=	335.2	nM	6.47	PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligan...	-
Sphingosine 1-phosphate receptor 4	IC50	=	962.0	nM	6.02	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
CHO	IC50	=	1920.0	nM	5.72	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Unchecked	EC50	=	2850.0	nM	5.54	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Sphingosine 1-phosphate receptor 1	IC50	=	3417.0	nM	5.47	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
BJ	EC50	=	3478.0	nM	5.46	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	3993.0	nM	5.4	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Heat shock factor protein 1	EC50	=	4033.0	nM	5.39	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	EC50	=	4759.0	nM	5.32	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Toll-like receptor 9	IC50	=	4869.0	nM	5.31	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
BJ	EC50	=	26715.0	nM	4.57	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-

Data from ChEMBL 36 via Core Engine