Compound Detail

CHEMBL5438762

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CNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(OC)c(C#N)c2)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5438762
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTSMMYJPTKWLLM-NVQRDWNXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.5

MW (Da)

-0.65

ALogP

HBA

HBD

184.5

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	IC50	6.33	6.33	468.0	1
Replicase polyprotein 1ab CHEMBL5118	IC50	5.4	5.4	3994.0	1
Unchecked CHEMBL612545	IC50	5.01	5.01	9766.0	1
mRNA cap guanine-N7 methyltransferase CHEMBL4295662	IC50	4.25	4.25	56166.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	IC50	=	468.0	nM	6.33	Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activ...	37192550
Replicase polyprotein 1ab	IC50	=	3994.0	nM	5.4	Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 N7-methyltransferase activit...	37192550
Unchecked	IC50	=	9766.0	nM	5.01	Inhibition of N-terminal 6His-tagged MERS-CoV nsp14 N7-methyltransferase activit...	37192550
mRNA cap guanine-N7 methyltransferase	IC50	=	56166.0	nM	4.25	Inhibition of N-terminal 6His-tagged human RNMT activity expressed in Escherichi...	37192550

PubMed	DOI	Target Context	# Activities
37192550	10.1016/j.ejmech.2023.115474	Replicase polyprotein 1ab	4
37192550	10.1016/j.ejmech.2023.115474	Nonstructural protein 5	2
37192550	10.1016/j.ejmech.2023.115474	mRNA cap guanine-N7 methyltransferase	2
37192550	10.1016/j.ejmech.2023.115474	Unchecked	2

Data from ChEMBL 36 via Core Engine