Compound Detail

CHEMBL5279053

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CC(C)N1CN(C2c3ccccc3CCc3ccccc32)n2cc(C(=O)O)c(=O)c(O)c2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5279053
Phase	Preclinical
Structure Type	MOL
InChI Key	QHMDGVPVLSVWDF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.5

MW (Da)

2.90

ALogP

HBA

HBD

103.1

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 3 meas. best 8.62

IC50 1 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Junin virus CHEMBL4523072	EC50	8.62	8.62	2.4	1
Mammarenavirus choriomeningitidis CHEMBL5291622	EC50	8.35	8.35	4.5	1
Unchecked CHEMBL612545	IC50	7.16	7.16	69.0	1
Unchecked CHEMBL612545	EC50	7.0	7.0	99.0	1

Parameter	Value	Units	Species
AUC	426.42	ng.hr.mL-1	Rattus norvegicus
CL	18.0	mL.min-1.kg-1	Rattus norvegicus
F	10.1	%	Rattus norvegicus
Fu	0.00293	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Junin virus	EC50	=	2.4	nM	8.62	Antiviral activity against Junin virus	36758821
Mammarenavirus choriomeningitidis	EC50	=	4.5	nM	8.35	Antiviral activity against Lymphocytic choriomeningitis virus	36758821
Unchecked	IC50	=	69.0	nM	7.16	CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture...	-
Unchecked	EC50	=	99.0	nM	7.0	CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture...	-

PubMed	DOI	Target Context	# Activities
36758821	10.1016/j.bmcl.2023.129175	ADMET	7
36758821	10.1016/j.bmcl.2023.129175	Junin virus	2
36758821	10.1016/j.bmcl.2023.129175	Mammarenavirus choriomeningitidis	2

Data from ChEMBL 36 via Core Engine