Compound Detail

CHEMBL4206744

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CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4206744
Phase	Preclinical
Structure Type	MOL
InChI Key	OZJNDXCQXPPNTP-CNSBNWOLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

4841.9

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C222H392N54O64
MW	4841.89

Activity Summary

EC50 8 meas. best 6.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.96	6.96	110.0	1
Influenza A virus CHEMBL613740	EC50	6.16	5.7	700.0	4
Envelope glycoprotein CHEMBL4105829	EC50	5.99	5.99	1020.0	1
Influenza B virus CHEMBL613129	EC50	5.73	5.73	1870.0	1
Envelope glycoprotein gp160 CHEMBL1293311	EC50	5.44	5.44	3630.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	234700.0	ng.hr.mL-1	Rattus norvegicus
CL	0.345	mL.min-1.kg-1	Rattus norvegicus
Cmax	20157.42	nM	Rattus norvegicus
T1/2	6.6	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	110.0	nM	6.96	Inhibition of MERS-CoV spike protein-mediated cell-cell fusion in 293T/MERS/EGPF...	30192544
Influenza A virus	EC50	=	700.0	nM	6.16	Antiviral activity against influenza A virus Hong Kong/8/1968(H3N2) infected in ...	30192544
Envelope glycoprotein	EC50	=	1020.0	nM	5.99	Inhibition of Ebola virus Sudan envelope glycoprotein-mediated cell entry in hum...	30192544
Influenza A virus	EC50	=	1730.0	nM	5.76	Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect...	30192544
Influenza B virus	EC50	=	1870.0	nM	5.73	Antiviral activity against Influenza B virus (B/Lee/40)	30192544
Influenza A virus	EC50	=	3030.0	nM	5.52	Antiviral activity against oseltamivir-resistant Influenza A virus (H1N1) TJ/15	30192544
Envelope glycoprotein gp160	EC50	=	3630.0	nM	5.44	Inhibition of HIV1 envelope glycoprotein-mediated cell-cell fusion between HL2/3...	30192544
Influenza A virus	EC50	=	4360.0	nM	5.36	Antiviral activity against oseltamivir-resistant Influenza A virus (H1N1) LN/110...	30192544

Literature References

PubMed	DOI	Target Context	# Activities
30192544	10.1021/acs.jmedchem.8b00890	Influenza A virus	12
30192544	10.1021/acs.jmedchem.8b00890	Unchecked	11
30192544	10.1021/acs.jmedchem.8b00890	Rattus norvegicus	6
30192544	10.1021/acs.jmedchem.8b00890	Hemagglutinin	2
30192544	10.1021/acs.jmedchem.8b00890	MDCK	1
30192544	10.1021/acs.jmedchem.8b00890	Huh-7	1
30192544	10.1021/acs.jmedchem.8b00890	Lipid bilayer	1
30192544	10.1021/acs.jmedchem.8b00890	Middle East respiratory syndrome-related coronavirus	1
30192544	10.1021/acs.jmedchem.8b00890	No relevant target	1
30192544	10.1021/acs.jmedchem.8b00890	Envelope glycoprotein gp160	1
30192544	10.1021/acs.jmedchem.8b00890	TZM	1
30192544	10.1021/acs.jmedchem.8b00890	Envelope glycoprotein	1
30192544	10.1021/acs.jmedchem.8b00890	Influenza B virus	1

Data from ChEMBL 36 via Core Engine