Compound Detail

CHEMBL4087092

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CC(=O)Nc1nccc(-c2cccc(NC(=O)CCCN(C)C)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4087092
Phase	Preclinical
Structure Type	MOL
InChI Key	XUNDVQINLKMITI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.4

MW (Da)

2.38

ALogP

HBA

HBD

87.2

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 6 meas. best 4.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Internal ribosome entry site (IRES) CHEMBL612412	Kd	4.53	4.4717	29500.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Internal ribosome entry site (IRES)	Kd	=	29500.0	nM	4.53	Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 5 degC aft...	28274634
Internal ribosome entry site (IRES)	Kd	=	31500.0	nM	4.5	Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 10 degC af...	28274634
Internal ribosome entry site (IRES)	Kd	=	32500.0	nM	4.49	Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 36 degC af...	28274634
Internal ribosome entry site (IRES)	Kd	=	34800.0	nM	4.46	Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 15 degC af...	28274634
Internal ribosome entry site (IRES)	Kd	=	36900.0	nM	4.43	Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 20 degC af...	28274634
Internal ribosome entry site (IRES)	Kd	=	38400.0	nM	4.42	Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 30 degC af...	28274634

PubMed	DOI	Target Context	# Activities
28274634	10.1016/j.bmcl.2017.02.061	Internal ribosome entry site (IRES)	9

Data from ChEMBL 36 via Core Engine