Compound Detail

CHEMBL4761134

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C[C@@H](N1CN([C@@H]2c3ccccc3SCc3c(Cl)cccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4761134
Phase	Preclinical
Structure Type	MOL
InChI Key	TUUGDHOBXDNCFM-XCLFUZPHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

522.0

MW (Da)

4.90

ALogP

HBA

HBD

65.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.52

IC50 2 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	8.52	8.52	3.0	1
Influenza A virus CHEMBL613740	EC50	8.52	8.52	3.0	1
Unchecked CHEMBL612545	IC50	7.52	7.52	30.0	2

Parameter	Value	Units	Species
CL	7.36	mL.min-1.kg-1	Rattus norvegicus
Fu	0.00293	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Influenza A virus	EC50	=	3.04	nM	8.52	Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in dog ...	32927030
Unchecked	EC50	=	3.0	nM	8.52	CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture...	-
Unchecked	IC50	=	30.0	nM	7.52	Inhibition of Influenza virus Cap-dependent endonuclease	32927030
Unchecked	IC50	=	30.0	nM	7.52	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