JNJ-40411813

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Search structure


Synonyms	ADX-71149 Jnj-40411813
Status
Molecule Category	UNKNOWN
UNII	612BYT76F3


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

Structure


InChI Key	HYOGJHCDLQSAHX-UHFFFAOYSA-N
Smiles	CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
InChI	InChI=1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H25ClN2O
Molecular Weight	344.89
AlogP	4.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	25.24
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Bioactivity

Mechanism of Action	Action	Reference
Metabotropic glutamate receptor 2 positive allosteric modulator	POSITIVE ALLOSTERIC MODULATOR	PubMed PubMed PubMed


Protein: Metabotropic glutamate receptor 2 Description: Metabotropic glutamate receptor 2 Organism : Homo sapiens Q14416 ENSG00000164082

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	-	-	-	43-51
Membrane receptor Family C G protein-coupled receptor Small molecule receptor (family C GPCR) Neurotransmitter receptor (family C GPCR) Metabotropic glutamate receptor	65-2570	68	-	180	-

Assay Description	Organism	Bioactivity	Reference
Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins	Homo sapiens	147.0 nM
Inhibition of human ERG channel transfected in HEK293 cells at 3 uM by patch clamp technique	Homo sapiens	43.0 %
Displacement of [3H]19 from human mGlu2 receptor expressed in CHO cells	Homo sapiens	68.0 nM
Positive allosteric modulation of human mGlu2 receptor expressed in CHO cell membranes assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins by scintillation counting method	Homo sapiens	147.0 nM
Inhibition of human ERG expressed in HEK293 cells assessed as reduction in maximal tail current at 3 uM and holding potential of -60 mV measured after 5 mins by patch-clamp assay	Homo sapiens	51.0 %
Positive allosteric modulation of wild-type human mGlu2 receptor expressed in CHO-K1 cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins by scintillation counting method	Homo sapiens	65.0 nM
Positive allosteric modulation at wild type human mGlu2 receptor L732A mutant expressed in CHO-K1 cells assessed as potentiation of glutamate-induced effect preincubated for 30 mins prior to glutamate challenge measured after 30 mins by [35S]GTP-gammaS binding assay	Homo sapiens	77.0 nM
Positive allosteric modulation at human mGlu2 receptor F776A mutant expressed in CHO-K1 cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins by scintillation counting method	Homo sapiens	265.0 nM
Displacement of [3H]8-Trifluoromethyl-3-cyclopropylmethyl-7-[(4-phenyl-1-piperidinyl)methyl]-1,2,4-triazolo[4,3-a]pyridine from mGlu2 receptor (unknown origin)	Homo sapiens	180.0 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	30.58 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-6.898 %
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	2.81 %		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	2.81 %

Cross References

Resources	Reference
ChEMBL	CHEMBL3337527
DrugBank	DB12059
FDA SRS	612BYT76F3
Guide to Pharmacology	8946
PDB	HZR
PubChem	25195461
SureChEMBL	SCHEMBL1035416
ZINC	ZINC000059047060

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).