Compound Detail

CHEMBL1416460

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CCC(C(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1416460
Phase	Preclinical
Structure Type	MOL
InChI Key	YIXIEDSVHUNYRL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

3.07

ALogP

HBA

HBD

98.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.08

IC50 1 meas. best 4.87

Kd 1 meas. best 4.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cowpox virus CHEMBL612672	EC50	5.08	5.08	8400.0	1
Unchecked CHEMBL612545	IC50	4.87	4.87	13400.0	1
Vaccinia virus CHEMBL613493	EC50	4.73	4.72	18700.0	2
Unchecked CHEMBL612545	Kd	4.64	4.64	22800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cowpox virus	EC50	=	8400.0	nM	5.08	Antiviral activity against Cowpox virus Grishak infected in African green monkey...	36961984
Unchecked	IC50	=	13400.0	nM	4.87	Inhibition of D4 receptor (unknown origin)	36961984
Vaccinia virus	EC50	=	18700.0	nM	4.73	Antiviral activity against Vaccinia virus Copenhagen infected in African green m...	36961984
Vaccinia virus	EC50	=	19700.0	nM	4.71	Antiviral activity against Vaccinia virus infected in African green monkey Vero ...	36961984
Unchecked	Kd	=	22800.0	nM	4.64	Binding affinity to His-tagged D4 receptor (unknown origin) assessed as dissocia...	36961984

PubMed	DOI	Target Context	# Activities
36961984	10.1021/acs.jmedchem.3c00069	Vaccinia virus	2
36961984	10.1021/acs.jmedchem.3c00069	Unchecked	2
36961984	10.1021/acs.jmedchem.3c00069	Cowpox virus	1

Data from ChEMBL 36 via Core Engine