Compound Detail

CHEMBL5187182

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CCn1c(=O)c2c3c(sc2n2cnnc12)CC(C(C)(C)C)CC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5187182
Phase	Preclinical
Structure Type	MOL
InChI Key	YTNMLKNJLCDXOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.5

MW (Da)

3.28

ALogP

HBA

HBD

52.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 4 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.43	5.43	3700.0	1
Poliovirus 3 CHEMBL613557	EC50	5.42	5.42	3800.0	1
rhinovirus B14 CHEMBL613759	EC50	4.85	4.85	14100.0	1
rhinovirus A21 CHEMBL612371	EC50	4.83	4.83	14700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	3700.0	nM	5.43	Antiviral activity against Human rhinovirus A71 infected in human H1-HeLa cells ...	35292344
Poliovirus 3	EC50	=	3800.0	nM	5.42	Antiviral activity against Human poliovirus 3 infected in human H1-HeLa cells as...	35292344
rhinovirus B14	EC50	=	14100.0	nM	4.85	Antiviral activity against Human rhinovirus B14 infected in human H1-HeLa cells ...	35292344
rhinovirus A21	EC50	=	14700.0	nM	4.83	Antiviral activity against Human rhinovirus A21 infected in human H1-HeLa cells ...	35292344

PubMed	DOI	Target Context	# Activities
35292344	10.1016/j.bmcl.2022.128673	ADMET	3
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