Compound Detail

CHEMBL4539433

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CC1(C)CC[C@]2(C(=O)NCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4539433
Phase	Preclinical
Structure Type	MOL
InChI Key	RHEOMBFILBGBHA-JZZHFYGFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

699.0

MW (Da)

4.03

ALogP

HBA

HBD

170.2

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Influenza B virus CHEMBL613129	IC50	5.26	4.9267	5540.0	3
Influenza A virus CHEMBL613740	IC50	5.26	5.12	5470.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Influenza A virus	IC50	=	5470.0	nM	5.26	Antiviral activity against Influenza A virus A/WSN/33 assessed as inhibition of ...	31425909
Influenza B virus	IC50	=	5540.0	nM	5.26	Antiviral activity against Influenza B virus B/Yamagata/16/88(BY) infected in MD...	31425909
Influenza A virus	IC50	=	10420.0	nM	4.98	Antiviral activity against Influenza A virus A/Victoria/361/2011(H3N2) infected ...	31425909
Influenza B virus	IC50	=	11510.0	nM	4.94	Antiviral activity against Influenza B virus B/Massachusetts/2/2012(BV) infected...	31425909
Influenza B virus	IC50	=	26120.0	nM	4.58	Antiviral activity against Influenza B virus B/Sichuan/531/2018(BV) infected in ...	31425909

PubMed	DOI	Target Context	# Activities
31425909	10.1016/j.ejmech.2019.111622	Influenza B virus	4
31425909	10.1016/j.ejmech.2019.111622	Influenza A virus	3
31425909	10.1016/j.ejmech.2019.111622	MDCK	3
31425909	10.1016/j.ejmech.2019.111622	Hemagglutinin	1
31425909	10.1016/j.ejmech.2019.111622	Unchecked	1

Data from ChEMBL 36 via Core Engine