JNJ-18038683

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Search structure


Synonyms	Jnj-18038683
Status
Molecule Category	Mixture
UNII	28PGH5X4OQ


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

Structure


InChI Key	UKJPMZGILXATGT-UHFFFAOYSA-N
Smiles	Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1
InChI	InChI=1S/C20H20ClN3/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H20ClN3
Molecular Weight	337.85
AlogP	3.94
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.85
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	24.0

Bioactivity

Mechanism of Action	Action	Reference
Serotonin 7 (5-HT7) receptor antagonist	ANTAGONIST	PubMed


Protein: Serotonin 7 (5-HT7) receptor Description: 5-hydroxytryptamine receptor 7 Organism : Homo sapiens P34969 ENSG00000148680

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 Serotonin receptor	-	-	-	6-316	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]5-CT from rat 5-HT7 receptor expressed in HEK293 cell membranes by radioligand binding assay	Rattus norvegicus	6.5 nM
Antagonist activity at 5-HT1A receptor (unknown origin)	Homo sapiens	6.5 nM
Displacement of [3H]5-CT from recombinant rat 5-HT7 receptor expressed in HEK293 cells	Rattus norvegicus	316.0 nM
Displacement of [3H]-ketanserin from human 5-HT2A receptor by competitive radioligand binding assay	Homo sapiens	100.0 nM
Displacement of [3H]-CT from rat 5-HT7 receptor expressed in HEK293 cells by competitive radioligand binding assay	Rattus norvegicus	6.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4205783
FDA SRS	28PGH5X4OQ
Guide to Pharmacology	8432
PubChem	11249539
SureChEMBL	SCHEMBL2076477
ChEMBL	CHEMBL4297293
FDA SRS	9UKQ1NQ8YX
Guide to Pharmacology	8432
PubChem	11249539
SureChEMBL	SCHEMBL2076923

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).