Compound Detail

CHEMBL1567159

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CN(CCO)c1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1567159
Phase	Preclinical
Structure Type	MOL
InChI Key	LQRYDNVTECZQPF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

403.4

MW (Da)

3.32

ALogP

HBA

HBD

118.4

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H13N5O4S2
MW	403.45
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-1.93

Activity Summary

IC50 8 meas. best 5.77

EC50 6 meas. best 6.31

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.31	6.31	490.0	1
CHO CHEMBL613853	IC50	5.77	5.77	1686.0	1
BJ CHEMBL614358	EC50	5.71	5.4633	1955.0	3
Type-1 angiotensin II receptor CHEMBL227	IC50	5.68	5.68	2082.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.33	5.33	4634.0	1
Unchecked CHEMBL612545	EC50	5.23	5.015	5919.0	2
Beta Lactamase CHEMBL1293246	IC50	5.05	5.05	8893.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	4.96	4.79	11100.0	2
Unchecked CHEMBL612545	IC50	4.57	4.35	27040.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	490.0	nM	6.31	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
CHO	IC50	=	1686.0	nM	5.77	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
BJ	EC50	=	1955.0	nM	5.71	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Type-1 angiotensin II receptor	IC50	=	2082.0	nM	5.68	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
BJ	EC50	=	4120.0	nM	5.38	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Toll-like receptor 9	IC50	=	4634.0	nM	5.33	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
BJ	EC50	=	4953.0	nM	5.3	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	5919.0	nM	5.23	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Beta Lactamase	IC50	=	8893.0	nM	5.05	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	11100.0	nM	4.96	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	EC50	=	15770.0	nM	4.8	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	24000.0	nM	4.62	PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ...	-
Unchecked	IC50	=	27040.0	nM	4.57	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Unchecked	IC50	=	74410.0	nM	4.13	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-

Data from ChEMBL 36 via Core Engine