Compound Detail

CHEMBL1766666

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CCC(CC)NC(=O)c1cccc2[nH]c(-c3ccc(OC)c(OC)c3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1766666
Phase	Preclinical
Structure Type	MOL
InChI Key	KYBQBEKIPGBGBJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.4

MW (Da)

4.17

ALogP

HBA

HBD

76.2

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coxsackievirus B3 CHEMBL613554	IC50	6.16	6.16	700.0	1
Coxsackievirus A16 CHEMBL5209663	IC50	6.13	6.13	736.0	1
Enterovirus A71 CHEMBL612436	IC50	6.13	6.13	736.0	1
Coxsackievirus B6 CHEMBL612778	IC50	6.13	6.13	736.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coxsackievirus B3	IC50	=	700.0	nM	6.16	Antiviral activity against Coxsackievirus B3 infected in african green monkey Ve...	21441033
Coxsackievirus A16	IC50	=	736.0	nM	6.13	Antiviral activity against Coxsackievirus A16 infected in african green monkey V...	21441033
Coxsackievirus B6	IC50	=	736.0	nM	6.13	Antiviral activity against Coxsackievirus B6 infected in african green monkey Ve...	21441033
Enterovirus A71	IC50	=	736.0	nM	6.13	Antiviral activity against Human enterovirus 71 infected in african green monkey...	21441033

PubMed	DOI	Target Context	# Activities
21441033	10.1016/j.bmc.2011.03.007	Unchecked	4
21441033	10.1016/j.bmc.2011.03.007	Vero	1
21441033	10.1016/j.bmc.2011.03.007	Coxsackievirus B3	1
21441033	10.1016/j.bmc.2011.03.007	Coxsackievirus A16	1
21441033	10.1016/j.bmc.2011.03.007	Coxsackievirus B6	1
21441033	10.1016/j.bmc.2011.03.007	Enterovirus A71	1

Data from ChEMBL 36 via Core Engine