Compound Detail

CHEMBL1364999

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Cc1cc([N+](=O)[O-])c2ccccc2[n+]1[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1364999
Phase	Preclinical
Structure Type	MOL
InChI Key	YRPLTHBJMGSMKH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

204.2

MW (Da)

1.69

ALogP

HBA

HBD

70.1

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 7.01

IC50 4 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	7.01	6.17	97.0	2
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.71	6.71	195.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	6.66	6.66	220.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.48	5.48	3285.0	1
Unchecked CHEMBL612545	IC50	5.24	5.15	5760.0	2
Heat shock factor protein 1 CHEMBL5313	EC50	5.2	5.2	6352.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	97.0	nM	7.01	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	195.0	nM	6.71	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Sphingosine 1-phosphate receptor 4	IC50	=	220.0	nM	6.66	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Sphingosine 1-phosphate receptor 1	IC50	=	3285.0	nM	5.48	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Unchecked	EC50	=	4648.0	nM	5.33	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Unchecked	IC50	=	5760.0	nM	5.24	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Heat shock factor protein 1	EC50	=	6352.0	nM	5.2	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	IC50	=	8670.0	nM	5.06	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-

PubMed	DOI	Target Context	# Activities
102791	10.1021/jm00208a001	Mus musculus	1
102791	10.1021/jm00208a001	No relevant target	1

Data from ChEMBL 36 via Core Engine