JNJ-38877605

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Search structure


Synonyms	Jnj-38877605
Status
Molecule Category	UNKNOWN
UNII	15UDG410PN
EPA CompTox	DTXSID20677253


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

Structure


InChI Key	JRWCBEOAFGHNNU-UHFFFAOYSA-N
Smiles	Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1
InChI	InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H13F2N7
Molecular Weight	377.36
AlogP	3.21
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	73.79
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	28.0

Bioactivity

Mechanism of Action	Action	Reference
Hepatocyte growth factor receptor inhibitor	INHIBITOR	Other PubMed


Protein: Hepatocyte growth factor receptor Description: Hepatocyte growth factor receptor Organism : Homo sapiens P08581 ENSG00000105976

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family	-	1-10	-	-	71-72
Unclassified protein	-	9	-	-	71-72

Assay Description	Organism	Bioactivity	Reference
Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry	Homo sapiens	1.0 nM
Antiproliferative activity against human EBC1 cells after 72 hrs	Homo sapiens	9.5 nM
Antiproliferative activity against human MKN45 cells after 72 hrs	Homo sapiens	10.9 nM
Antiproliferative activity against human SNU5 cells after 72 hrs	Homo sapiens	15.8 nM
Antiproliferative activity against mouse BAF3/TPR-Met cells after 72 hrs	Mus musculus	17.6 nM
LanthaScreen Assay: The kinase assay is based on the LanthaScreen technology. LanthaScreen is the detection of Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) using lanthanide chelates to measure interactions between various binding partners. In a TR-FRET kinase assay, a long-lifetime lanthanide donor species is conjugated to an antibody that specifically binds to a phosphorylated product of a kinase reaction that is labeled with a suitable acceptor fluorophore. This antibody-mediated interaction brings the lanthanide donor and the acceptor into proximity such that resonance energy transfer can take place, resulting in a detectable increase in the FRET signal.The kinase reactions were performed in 384 well microtiter plates in a total reaction volume of 10.05 μL. The assay plates were prepared with 0.05 μL per well of test compound in the appropriate test concentration, as described under preparation of compound dilutions.	Homo sapiens	3.0 nM
Inhibition of c-Met (unknown origin)	Homo sapiens	4.0 nM
Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA	Homo sapiens	0.95 nM
Inhibition of TPR-MET in mouse NIH/3T3 cells assessed as inhibition of cell proliferation at 1 uM after 72 hrs by SRB or MTT assay relative to control	Mus musculus	70.8 %
Inhibition of TPR-MET in mouse NIH/3T3 cells assessed as inhibition of cell proliferation at 10 uM after 72 hrs by SRB or MTT assay relative to control	Mus musculus	72.2 %
Inhibition of c-Met in human EBC-1 cells assessed as reduction in cell proliferation after 72 hrs by SRB or MTT assay	Homo sapiens	5.5 nM
Inhibition of c-Met in human MKN45 cells assessed as reduction in cell proliferation after 72 hrs by SRB or MTT assay	Homo sapiens	9.5 nM
Inhibition of TPR-MET in mouse BAF3 cells assessed as reduction in cell proliferation after 72 hrs by SRB or MTT assay	Mus musculus	8.6 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.	Homo sapiens	2.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.	Homo sapiens	323.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.	Homo sapiens	320.0 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	32.9 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	14.37 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	6.789 %
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	0.08 %		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	0.08 %

Cross References

Resources	Reference
ChEBI	91417
ChEMBL	CHEMBL2133806
DrugBank	DB13113
FDA SRS	15UDG410PN
PubChem	46911863
SureChEMBL	SCHEMBL182199
ZINC	ZINC000043170515

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).