Compound Detail

CHEMBL4454397

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Cc1cc(C2CCCCCC2)n(O)c(=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4454397
Phase	Preclinical
Structure Type	MOL
InChI Key	TZLFIUDATAQTCP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

221.3

MW (Da)

2.83

ALogP

HBA

HBD

42.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human alphaherpesvirus 1 CHEMBL377	EC50	7.22	7.22	60.0	1
Human alphaherpesvirus 2 CHEMBL370	EC50	6.8	6.8	160.0	1

Parameter	Value	Units	Species
T1/2	0.1333	hr	Mus musculus
T1/2	0.08333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human alphaherpesvirus 1	EC50	=	60.0	nM	7.22	Antiviral activity against HSV-1 infected in African green monkey Vero cells ass...	35635945
Human alphaherpesvirus 2	EC50	=	160.0	nM	6.8	Antiviral activity against HSV-2 infected in African green monkey Vero cells ass...	35635945

PubMed	DOI	Target Context	# Activities
35635945	10.1016/j.ejmech.2022.114443	ADMET	6
35635945	10.1016/j.ejmech.2022.114443	Human alphaherpesvirus 2	5
31910018	10.1021/acs.jmedchem.9b01338	SH-SY5Y	4
35635945	10.1016/j.ejmech.2022.114443	Human alphaherpesvirus 1	3
31910018	10.1021/acs.jmedchem.9b01338	No relevant target	2
35635945	10.1016/j.ejmech.2022.114443	Vero	1
35635945	10.1016/j.ejmech.2022.114443	Unchecked	1

Data from ChEMBL 36 via Core Engine