Compound Detail

CHEMBL159895

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Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL159895
Phase	Preclinical
Structure Type	MOL
InChI Key	VQAXRPAGHNBDHU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.2

MW (Da)

2.72

ALogP

HBA

HBD

97.8

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.07

EC50 3 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bovine viral diarrhea virus 1 CHEMBL612571	EC50	5.82	5.82	1500.0	2
Nuclear factor NF-kappa-B complex CHEMBL2094258	EC50	5.78	5.78	1646.0	1
Neuropeptides B/W receptor type 1 CHEMBL1293293	IC50	5.07	5.07	8477.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.07	5.07	8590.0	1
Caspase-3 CHEMBL2334	IC50	4.76	4.76	17200.0	1
Unchecked CHEMBL612545	IC50	4.75	4.75	18000.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	4.62	4.62	23800.0	1
Sentrin-specific protease 6 CHEMBL1741215	IC50	4.55	4.55	28300.0	1
Hepatitis C virus CHEMBL379	IC50	4.48	4.48	33000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bovine viral diarrhea virus 1	EC50	=	1500.0	nM	5.82	Antiviral activity against Bovine viral diarrhea virus NADL infected in MDBK cel...	20359898
Bovine viral diarrhea virus 1	EC50	=	1500.0	nM	5.82	Antiviral activity against BVDV infected in MDCK cells assessed as inhibition of...	20638852
Nuclear factor NF-kappa-B complex	EC50	=	1646.0	nM	5.78	PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa...	-
Sentrin-specific protease 7	IC50	=	8590.0	nM	5.07	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Neuropeptides B/W receptor type 1	IC50	=	8477.0	nM	5.07	Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cA...	32898693
Caspase-3	IC50	=	17200.0	nM	4.76	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Unchecked	IC50	=	18000.0	nM	4.75	Inhibition of Bovine viral diarrhea virus NADL NS5B Cdelta24 RNA dependent RNA p...	20359898
Sentrin-specific protease 8	IC50	=	23800.0	nM	4.62	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 6	IC50	=	28300.0	nM	4.55	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Hepatitis C virus	IC50	=	33000.0	nM	4.48	Inhibition of HCV 1b NS5B Cdelta21 RNA dependent RNA polymerase expressed in Esc...	20359898

PubMed	DOI	Target Context	# Activities
20359898	10.1016/j.bmc.2010.02.037	Unchecked	3
20359898	10.1016/j.bmc.2010.02.037	ADMET	2
20638852	10.1016/j.bmc.2010.06.065	Bovine viral diarrhea virus 1	2
14741271	10.1016/j.bmcl.2003.11.031	Ribosomal RNA A-site	1
20359898	10.1016/j.bmc.2010.02.037	Coxsackievirus B2	1
20359898	10.1016/j.bmc.2010.02.037	Yellow fever virus	1
20359898	10.1016/j.bmc.2010.02.037	Bovine viral diarrhea virus 1	1
20359898	10.1016/j.bmc.2010.02.037	Vero	1
20359898	10.1016/j.bmc.2010.02.037	MT4	1
20359898	10.1016/j.bmc.2010.02.037	Poliovirus 1	1
20359898	10.1016/j.bmc.2010.02.037	Human alphaherpesvirus 1	1
20359898	10.1016/j.bmc.2010.02.037	Hepatitis C virus	1
20359898	10.1016/j.bmc.2010.02.037	Human immunodeficiency virus 1	1
20359898	10.1016/j.bmc.2010.02.037	Vesicular stomatitis virus	1
20638852	10.1016/j.bmc.2010.06.065	MDCK	1
32898693	10.1016/j.bmcl.2020.127510	Neuropeptides B/W receptor type 1	1

Data from ChEMBL 36 via Core Engine