Compound Detail

CHEMBL5169643

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CCCCn1c(=O)c2c3c(sc2n2cnnc12)CC(C(C)(C)C)CC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5169643
Phase	Preclinical
Structure Type	MOL
InChI Key	WZNHWPYGLDBRIL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.5

MW (Da)

4.06

ALogP

HBA

HBD

52.2

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 3 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.7	5.7	2000.0	1
rhinovirus B14 CHEMBL613759	EC50	5.66	5.66	2200.0	1
Poliovirus 3 CHEMBL613557	EC50	5.59	5.59	2550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	2000.0	nM	5.7	Antiviral activity against Human rhinovirus A71 infected in human H1-HeLa cells ...	35292344
rhinovirus B14	EC50	=	2200.0	nM	5.66	Antiviral activity against Human rhinovirus B14 infected in human H1-HeLa cells ...	35292344
Poliovirus 3	EC50	=	2550.0	nM	5.59	Antiviral activity against Human poliovirus 3 infected in human H1-HeLa cells as...	35292344

PubMed	DOI	Target Context	# Activities
35292344	10.1016/j.bmcl.2022.128673	ADMET	2
35292344	10.1016/j.bmcl.2022.128673	rhinovirus B14	1
35292344	10.1016/j.bmcl.2022.128673	rhinovirus A21	1
35292344	10.1016/j.bmcl.2022.128673	Unchecked	1
35292344	10.1016/j.bmcl.2022.128673	H1-HeLa	1
35292344	10.1016/j.bmcl.2022.128673	Coxsackievirus B1	1
35292344	10.1016/j.bmcl.2022.128673	Poliovirus 3	1

Data from ChEMBL 36 via Core Engine