Compound Detail

CHEMBL4786513

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O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4786513
Phase	Preclinical
Structure Type	MOL
InChI Key	WPRDZWYSDPBMSM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.5

MW (Da)

3.46

ALogP

HBA

HBD

65.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.86

IC50 2 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Influenza A virus CHEMBL613740	EC50	7.86	7.86	13.7	1
Unchecked CHEMBL612545	EC50	7.85	7.85	14.0	1
Unchecked CHEMBL612545	IC50	7.46	7.46	35.0	2

Parameter	Value	Units	Species
CL	46.0	mL.min-1.kg-1	Rattus norvegicus
Fu	0.0783	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Influenza A virus	EC50	=	13.7	nM	7.86	Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in dog ...	32927030
Unchecked	EC50	=	14.0	nM	7.85	CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture...	-
Unchecked	IC50	=	35.0	nM	7.46	Inhibition of Influenza virus Cap-dependent endonuclease	32927030
Unchecked	IC50	=	35.0	nM	7.46	CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture...	-

PubMed	DOI	Target Context	# Activities
32927030	10.1016/j.bmcl.2020.127547	ADMET	3
32927030	10.1016/j.bmcl.2020.127547	Unchecked	1
32927030	10.1016/j.bmcl.2020.127547	Influenza A virus	1

Data from ChEMBL 36 via Core Engine