PRX-03140

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Search structure


Synonyms	Prx-03140
Status
Molecule Category	UNKNOWN
UNII	7QGN8QXG7I
EPA CompTox	DTXSID90236013


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

Structure


InChI Key	SCHKZZSVELPJKU-UHFFFAOYSA-N
Smiles	CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21
InChI	InChI=1S/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H27N3O3S
Molecular Weight	377.51
AlogP	2.96
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	74.57
Molecular species	ZWITTERION
Aromatic Rings	2.0
Heavy Atoms	26.0

Bioactivity

Mechanism of Action	Action	Reference
Serotonin 4 (5-HT4) receptor partial agonist	PARTIAL AGONIST	PubMed PubMed PubMed


Protein: Serotonin 4 (5-HT4) receptor Description: 5-hydroxytryptamine receptor 4 Organism : Homo sapiens Q13639 ENSG00000164270

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	17-58	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay	Homo sapiens	58.0 nM
Agonist activity at recombinant human 5HT4e receptor expressed in African green monkey COS7 cells assessed as cAMP level after 30 mins by HTRF assay	Homo sapiens	17.0 nM
Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay	Homo sapiens	58.0 nM
Agonist activity at 5-HT4E receptor (unknown origin)	Homo sapiens	17.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3306918
DrugBank	DB05596
FDA SRS	7QGN8QXG7I
PubChem	54677674
SureChEMBL	SCHEMBL2205618

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).