JNJ-39220675

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Search structure


Synonyms	Jnj 39220675 Jnj-39220675
Status
Molecule Category	UNKNOWN
UNII	41WC0AZ27V
EPA CompTox	DTXSID90242053


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

Structure


InChI Key	IQOWHZHNGJXGHG-UHFFFAOYSA-N
Smiles	O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCN(C2CCC2)CC1
InChI	InChI=1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H24FN3O2
Molecular Weight	369.44
AlogP	3.71
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	45.67
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Bioactivity

Mechanism of Action	Action	Reference
Histamine H3 receptor antagonist	ANTAGONIST	PubMed PubMed PubMed


Protein: Histamine H3 receptor Description: Histamine H3 receptor Organism : Homo sapiens Q9Y5N1 ENSG00000101180

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	-	-	-	23
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor	-	-	0	1	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting	Homo sapiens	1.4 nM
Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs	Homo sapiens	0.3802 nM
Antagonist activity at rat histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs	Rattus norvegicus	3.548 nM
Binding affinity to histamine H3 receptor in rat brain	Rattus norvegicus	23.0 nM
Displacement of radiolabeled astemizole from human ERG at 10 uM	Homo sapiens	23.0 %

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL1171754
DrugBank	DB12929
FDA SRS	41WC0AZ27V
PubChem	24771368
SureChEMBL	SCHEMBL524288
ZINC	ZINC000053298428

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).