Compound Detail

CHEMBL4874417

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CC(Nc1nc(N2CCNCC2)nc2cc(-c3ccccc3)ccc12)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4874417
Phase	Preclinical
Structure Type	MOL
InChI Key	FXDIKLUOQBKVJC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.5

MW (Da)

4.88

ALogP

HBA

HBD

53.1

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SARS-CoV-2 CHEMBL4303835	IC50	5.35	5.125	4470.0	2
Vero C1008 CHEMBL4303840	IC50	5.1	5.1	7940.0	1
Vesicular stomatitis virus CHEMBL613739	IC50	4.45	4.45	35480.0	1
HEK293 CHEMBL614818	IC50	4.4	4.4	39810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SARS-CoV-2	IC50	=	4470.0	nM	5.35	Antiviral activity against SARS COV-2 infected in African green monkey Vero E6 c...	34394844
Vero C1008	IC50	=	7940.0	nM	5.1	Cytotoxicity against African green monkey Vero E6 cells expressing ACE2 cells as...	34394844
SARS-CoV-2	IC50	=	12590.0	nM	4.9	Antiviral activity against pseudovirus SARS-CoV-2 spike protein infected in HEK2...	34394844
Vesicular stomatitis virus	IC50	=	35480.0	nM	4.45	Antiviral activity against VSV-G enveloped pseudovirus assessed as inhibition of...	34394844
HEK293	IC50	=	39810.0	nM	4.4	Cytotoxicity against HEK293 cells expressing ACE2 cells assessed as reduction in...	34394844

PubMed	DOI	Target Context	# Activities
34394844	10.1021/acsmedchemlett.1c00263	SARS-CoV-2	4
34394844	10.1021/acsmedchemlett.1c00263	Vesicular stomatitis virus	2
34394844	10.1021/acsmedchemlett.1c00263	HEK293	2
34394844	10.1021/acsmedchemlett.1c00263	Vero C1008	2

Data from ChEMBL 36 via Core Engine