Compound Detail

CHEMBL5093853

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CC(CN)NC(=O)c1cc(C(C)C)nc2c1cnn2C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5093853
Phase	Preclinical
Structure Type	MOL
InChI Key	IEWDELSIKHPGRF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

303.4

MW (Da)

2.21

ALogP

HBA

HBD

85.8

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
enterovirus D68 CHEMBL613204	EC50	6.7	6.7	200.0	1
Enterovirus A71 CHEMBL612436	EC50	6.3	6.3	500.0	1
Coxsackievirus B3 CHEMBL613554	EC50	6.22	6.22	600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
enterovirus D68	EC50	=	200.0	nM	6.7	Anti-viral activity against Enterovirus D68 US/KY/14-18953 infected in human RD ...	34085827
Enterovirus A71	EC50	=	500.0	nM	6.3	Anti-viral activity against Enterovirus A71 Tainan/4643/1998 infected in human R...	34085827
Coxsackievirus B3	EC50	=	600.0	nM	6.22	Anti-viral activity against Coxsackievirus B3 infected in green monkey Vero cell...	34085827

PubMed	DOI	Target Context	# Activities
34085827	10.1021/acs.jmedchem.1c00758	ADMET	3
34085827	10.1021/acs.jmedchem.1c00758	Unchecked	2
34085827	10.1021/acs.jmedchem.1c00758	enterovirus D68	1
34085827	10.1021/acs.jmedchem.1c00758	Enterovirus A71	1
34085827	10.1021/acs.jmedchem.1c00758	Coxsackievirus B3	1
34085827	10.1021/acs.jmedchem.1c00758	Vero	1

Data from ChEMBL 36 via Core Engine