Compound Detail

CHEMBL1766665

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COc1ccc(-c2nc3c(C(=O)NCCCO)cccc3[nH]2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1766665
Phase	Preclinical
Structure Type	MOL
InChI Key	RIUNSVLEUPXWBK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.4

MW (Da)

2.36

ALogP

HBA

HBD

96.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coxsackievirus B6 CHEMBL612778	IC50	4.92	4.92	12100.0	1
Coxsackievirus B3 CHEMBL613554	IC50	4.76	4.76	17200.0	1
Coxsackievirus A16 CHEMBL5209663	IC50	4.68	4.68	20900.0	1
Enterovirus A71 CHEMBL612436	IC50	4.68	4.68	20900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coxsackievirus B6	IC50	=	12100.0	nM	4.92	Antiviral activity against Coxsackievirus B6 infected in african green monkey Ve...	21441033
Coxsackievirus B3	IC50	=	17200.0	nM	4.76	Antiviral activity against Coxsackievirus B3 infected in african green monkey Ve...	21441033
Coxsackievirus A16	IC50	=	20900.0	nM	4.68	Antiviral activity against Coxsackievirus A16 infected in african green monkey V...	21441033
Enterovirus A71	IC50	=	20900.0	nM	4.68	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