Compound Detail

CHEMBL433282

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O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL433282
Phase	Preclinical
Structure Type	MOL
InChI Key	KNAXWOBOCVVMST-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

253.2

MW (Da)

2.64

ALogP

HBA

HBD

77.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.19

Ki 4 meas. best 7.8

EC50 1 meas. best 6.3

Kd 1 meas. best 5.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Liver carboxylesterase 1 CHEMBL2265	Ki	7.8	7.8	15.9	1
Unchecked CHEMBL612545	Ki	6.97	6.97	107.0	1
Protein S100-A4 CHEMBL2362976	EC50	6.3	6.3	500.0	1
Dihydrolipoyl dehydrogenase CHEMBL3988585	IC50	6.19	6.19	640.0	1
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex CHEMBL3988584	IC50	6.16	6.16	691.0	1
Acetylcholinesterase CHEMBL220	Ki	6.07	6.07	850.0	1
T-cell CHEMBL614309	IC50	5.8	5.8	1600.0	1
Cholinesterase CHEMBL1914	Ki	5.78	5.78	1670.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	5.62	5.62	2400.0	1
Unchecked CHEMBL612545	Kd	5.17	5.17	6810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Liver carboxylesterase 1	Ki	=	15.9	nM	7.8	Inhibition of human carboxylesterase 1	17941623
Unchecked	Ki	=	107.0	nM	6.97	Inhibition of human intestinal carboxylesterase	17941623
Protein S100-A4	EC50	=	500.0	nM	6.3	Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo...	-
Dihydrolipoyl dehydrogenase	IC50	=	640.0	nM	6.19	Inhibition Assay: The assay was performed in a manner similar to that described ...	-
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex	IC50	=	691.0	nM	6.16	Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The a...	-
Acetylcholinesterase	Ki	=	850.0	nM	6.07	Inhibition of human acetylcholinesterase 1	17941623
T-cell	IC50	=	1600.0	nM	5.8	In vitro inhibition of human T-cell proliferation	11356112
Cholinesterase	Ki	=	1670.0	nM	5.78	Inhibition of human butyrylcholinesterase	17941623
Receptor-type tyrosine-protein phosphatase C	IC50	=	2400.0	nM	5.62	In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros...	11356112
Unchecked	Kd	=	6810.0	nM	5.17	Binding affinity to Mycobacterium tuberculosis APS reductase	18855373

PubMed	DOI	Target Context	# Activities
11356112	10.1021/jm000447i	T-cell	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
11356112	10.1021/jm000447i	Receptor-type tyrosine-protein phosphatase C	1
17941623	10.1021/jm0706867	Acetylcholinesterase	1
17941623	10.1021/jm0706867	Cholinesterase	1
17941623	10.1021/jm0706867	Unchecked	1
17941623	10.1021/jm0706867	Liver carboxylesterase 1	1
18855373	10.1021/jm800571m	Unchecked	1
18855373	10.1021/jm800571m	Receptor-type tyrosine-protein phosphatase C	1
-	10.6019/CHEMBL3301361	No relevant target	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
-	10.6019/EOS300108	HepG2	1

Data from ChEMBL 36 via Core Engine