Compound Detail

CHEMBL3961047

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COc1ccc(-n2cnc3cc(NCc4ccc(C)cc4)ccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3961047
Phase	Preclinical
Structure Type	MOL
InChI Key	OPMYSQUCKVLCAM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.4

MW (Da)

4.95

ALogP

HBA

HBD

39.1

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.7	9.7	0.2	2
Junin virus CHEMBL4523072	IC50	9.7	9.7	0.2	1
Machupo mammarenavirus CHEMBL4888477	IC50	9.7	9.7	0.2	1
Lassa virus CHEMBL615051	IC50	8.8	8.8	1.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Junin virus	IC50	=	0.2	nM	9.7	Antiviral activity against Junin virus	27670100
Machupo mammarenavirus	IC50	=	0.2	nM	9.7	Antiviral activity against Machupo virus	27670100
NON-PROTEIN TARGET	IC50	=	0.2	nM	9.7	Antiviral activity against Guanarito virus	27670100
NON-PROTEIN TARGET	IC50	=	0.2	nM	9.7	Antiviral activity against Sabia virus	27670100
Lassa virus	IC50	=	1.6	nM	8.8	Antiviral activity against Lassa virus	27670100

PubMed	DOI	Target Context	# Activities
27670100	10.1016/j.bmc.2016.09.036	NON-PROTEIN TARGET	2
27670100	10.1016/j.bmc.2016.09.036	Lassa virus	1
27670100	10.1016/j.bmc.2016.09.036	Junin virus	1
27670100	10.1016/j.bmc.2016.09.036	Machupo mammarenavirus	1

Data from ChEMBL 36 via Core Engine