Compound Detail

CHEMBL483243

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CN1C(=O)C2C(N=C(/C=C/c3cccc(Cl)c3)N2C)N(C)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL483243
Phase	Preclinical
Structure Type	MOL
InChI Key	SIKKJYKLUJCDNQ-BQYQJAHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.8

MW (Da)

1.92

ALogP

HBA

HBD

56.2

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.52

EC50 1 meas. best 5.8

IC50 1 meas. best 6.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL302	Ki	7.52	7.52	30.2	1
Unchecked CHEMBL612545	Ki	7.07	5.58	84.3	2
Unchecked CHEMBL612545	IC50	6.84	6.84	146.0	1
SARS-CoV-2 CHEMBL4303835	EC50	5.8	5.8	1600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	30.2	nM	7.52	Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scint...	18723354
Unchecked	Ki	=	84.3	nM	7.07	Inhibition of baboon liver mitochondrial monoamine oxidase B using 50 uM of MMTP...	18723354
Unchecked	IC50	=	146.0	nM	6.84	Inhibition of baboon liver mitochondrial monoamine oxidase B using 50 uM of MMTP...	18723354
SARS-CoV-2	EC50	=	1600.0	nM	5.8	Determination of antiviral efficacy in high-content imaging assay in Vero E6 cel...	-
Unchecked	Ki	=	80600.0	nM	4.09	Inhibition of baboon liver mitochondrial monoamine oxidase B using 30 to 120 uM ...	18723354

PubMed	DOI	Target Context	# Activities
18723354	10.1016/j.bmc.2008.07.088	Unchecked	3
18723354	10.1016/j.bmc.2008.07.088	Adenosine receptor A2a	1
-	10.1101/2020.04.16.044016	SARS-CoV-2	1

Data from ChEMBL 36 via Core Engine