Compound Detail

CHEMBL4284791

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CCC(N)(CC)C12CC3CC(CC(C3)C1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4284791
Phase	Preclinical
Structure Type	MOL
InChI Key	ZAIZCHYKRRIKLQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

221.4

MW (Da)

3.72

ALogP

HBA

HBD

26.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.39

IC50 2 meas. best 4.88

Kd 1 meas. best 5.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Influenza A virus CHEMBL613740	EC50	6.39	6.2433	410.0	3
Matrix protein 2 CHEMBL2052	Kd	5.34	5.34	4590.0	1
Matrix protein 2 CHEMBL2052	IC50	4.88	4.745	13200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Influenza A virus	EC50	=	410.0	nM	6.39	Antiviral activity against Influenza A virus A/Udorn/72 H3N2 infected in MDCK ce...	29541360
Influenza A virus	EC50	=	460.0	nM	6.34	Antiviral activity against Influenza A virus (A/Hong Kong/68(H3N2)) infected in ...	29541360
Influenza A virus	EC50	=	1010.0	nM	6.0	Antiviral activity against Influenza A virus A/WSN/33 H1N1 harboring N31S mutant...	29541360
Matrix protein 2	Kd	=	4590.0	nM	5.34	Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel by ...	29541360
Matrix protein 2	IC50	=	13200.0	nM	4.88	Inhibition of Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed...	29541360
Matrix protein 2	IC50	=	24300.0	nM	4.61	Inhibition of Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed...	29541360

PubMed	DOI	Target Context	# Activities
29541360	10.1021/acsmedchemlett.7b00458	Matrix protein 2	12
29541360	10.1021/acsmedchemlett.7b00458	Influenza A virus	5
29541360	10.1021/acsmedchemlett.7b00458	MDCK	1

Data from ChEMBL 36 via Core Engine