VS-4718

/static/temp/default.svg

Search structure


Synonyms	PND-1186 SR-2516 Vs-4718
Status
Molecule Category	UNKNOWN
UNII	L2BD0MW4OL


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

Structure


InChI Key	IGUBBWJDMLCRIK-UHFFFAOYSA-N
Smiles	CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChI	InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)

Bioactivity

Mechanism of Action	Action	Reference
Focal adhesion kinase 1 inhibitor	INHIBITOR	PubMed PubMed


Protein: Focal adhesion kinase 1 Description: Focal adhesion kinase 1 Organism : Homo sapiens Q05397 ENSG00000169398

Assay Description	Organism	Bioactivity	Reference
Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method	Homo sapiens	120.0 nM
Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method	Homo sapiens	160.0 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	0.52 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	2.21 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	4.272 %
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	-0.12 %		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	-0.3 %		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	-0.3 %		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	-0.12 %
Antiproliferative activity against human DU-145 cells assessed as reduction in cell viability	Homo sapiens	620.0 nM
Antiproliferative activity against human NCI-H1975 cells assessed as reduction in cell viability	Homo sapiens	340.0 nM
Antiproliferative activity against human BXPC-3 cells assessed as reduction in cell viability	Homo sapiens	930.0 nM
Antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell viability	Homo sapiens	29.0 nM
Inhibition of tracer 236 binding to recombinant human GST-tagged full length FAK expressed in baculovirus expression system incubated for 1 hr by Lanthascreen TR-FRET assay	Homo sapiens	0.3 nM
Inhibition of FAK (unknown origin)	Homo sapiens	1.5 nM
Inhibition of GST-FAK catalytic domain region (411-686) (unknown origin) expressed in baculovirus infected Sf9 cells by spectrophotometry	Homo sapiens	1.5 nM
Inhibition of GST-fused FAK (411 to 686 residues) (unknown origin) expressed in sf9 cells using poly(Glu:Tyr) (4:1) copolymer as substrate by spectrophotometric method	Homo sapiens	1.5 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3544933
FDA SRS	L2BD0MW4OL
Guide to Pharmacology	8742
PubChem	25073775

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).