ETC-159

/static/temp/default.svg

Search structure


Synonyms	Etc-159 Etc-1922159
Status
Molecule Category	Free-form
UNII	5L854240DQ


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	QTRXIFVSTWXRJJ-UHFFFAOYSA-N
Smiles	Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O
InChI	InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H17N7O3
Molecular Weight	391.39
AlogP	0.53
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	116.7
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of porcupine in human HEK293 cells assessed as reduction in Wnt secretion by measuring suppression of beta-catenin reporter activity after 24 hrs by STF reporter assay	Homo sapiens	2.9 nM
Inhibition of mouse porcupine expressed in human HT1080 cells assessed as reduction in beta catenin reporter activity using firefly luciferase substrate STF reporter assay	Mus musculus	18.1 nM
Inhibition of xenopus porcupine expressed in human HT1080 cells assessed as reduction in beta catenin reporter activity using firefly luciferase substrate STF reporter assay	Xenopus	70.0 nM
Inhibition of porcupine (unknown origin)	Homo sapiens	2.9 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	-5.76 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	8.02 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	11.27 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.02 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.15 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.15 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.02 %

Cross References

Resources	Reference
ChEMBL	CHEMBL3633802
FDA SRS	5L854240DQ
Guide to Pharmacology	11168
PubChem	86280523
SureChEMBL	SCHEMBL17626176
ZINC	ZINC000175660737

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).