Compound Detail

CHEMBL1807123

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CC(=O)N(/N=N/c1ccc([N+](=O)[O-])cc1F)c1ccc([N+](=O)[O-])cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1807123
Phase	Preclinical
Structure Type	MOL
InChI Key	IFVIIRWOPWFIRN-ISLYRVAYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.2

MW (Da)

3.83

ALogP

HBA

HBD

131.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mycobacterium tuberculosis CHEMBL360	IC50	5.55	5.55	2820.0	1
HeLa CHEMBL399	IC50	5.32	5.32	4760.0	1
ADMET CHEMBL612558	IC50	4.89	4.89	12900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mycobacterium tuberculosis	IC50	=	2820.0	nM	5.55	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 6 days...	24631899
HeLa	IC50	=	4760.0	nM	5.32	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	21550697
ADMET	IC50	=	12900.0	nM	4.89	Cytotoxicity against mouse J774A1 cells after 24 hrs by neutral red dye uptake a...	24631899

PubMed	DOI	Target Context	# Activities
24631899	10.1016/j.ejmech.2014.02.065	Mycobacterium tuberculosis	3
28063354	10.1016/j.ejmech.2016.12.060	Mycolicibacterium smegmatis	2
28063354	10.1016/j.ejmech.2016.12.060	Staphylococcus aureus	2
28063354	10.1016/j.ejmech.2016.12.060	Escherichia coli	2
21550697	10.1016/j.ejmech.2011.04.024	HeLa	1
24631899	10.1016/j.ejmech.2014.02.065	ADMET	1
24631899	10.1016/j.ejmech.2014.02.065	Unchecked	1
28063354	10.1016/j.ejmech.2016.12.060	Saccharomyces cerevisiae	1

Data from ChEMBL 36 via Core Engine