JNJ-37822681

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Search structure


Synonyms	Jnj-37822681
Status
Molecule Category	UNKNOWN
UNII	GJB2URS7NJ


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

Structure


InChI Key	UVUYWJWYRLJHEN-UHFFFAOYSA-N
Smiles	Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F
InChI	InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H17F5N4
Molecular Weight	372.34
AlogP	3.85
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	41.05
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	26.0

Bioactivity

Mechanism of Action	Action	Reference
Dopamine D2 receptor antagonist	ANTAGONIST	PubMed PubMed


Protein: Dopamine D2 receptor Description: D(2) dopamine receptor Organism : Homo sapiens P14416 ENSG00000149295

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor	-	-	-	1159	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis	Homo sapiens	158.0 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	21.19 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	12.81 %
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	0.08 %

Cross References

Resources	Reference
ChEMBL	CHEMBL3234237
DrugBank	DB12579
FDA SRS	GJB2URS7NJ
PubChem	16058752
SureChEMBL	SCHEMBL1022639
ZINC	ZINC000034951380

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).