VIBEGRON

/static/temp/default.svg

Search structure


Synonyms	Gemtesa KRP-114V Mk4618 Vibegron
Status
Molecule Category	UNKNOWN
UNII	M5TSE03W5U
EPA CompTox	DTXSID40152299


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

Structure


InChI Key	DJXRIQMCROIRCZ-XOEOCAAJSA-N
Smiles	O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21
InChI	InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H28N4O3
Molecular Weight	444.54
AlogP	2.77
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	96.25
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	33.0

Bioactivity

Mechanism of Action	Action	Reference
Beta-3 adrenergic receptor agonist	AGONIST	Other Other


Protein: Beta-3 adrenergic receptor Description: Beta-3 adrenergic receptor Organism : Homo sapiens P13945 ENSG00000188778

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 Adrenergic receptor	1-2	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay	Homo sapiens	1.1 nM
Agonist activity at rat beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay	Rattus norvegicus	86.0 nM
Agonist activity at rhesus monkey beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay	Macaca mulatta	0.57 nM
Agonist activity at rat beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay in presence of 40% serum	Rattus norvegicus	122.0 nM
Agonist activity at rhesus monkey beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay in presence of 40% serum	Macaca mulatta	7.1 nM
Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay in presence of 40% serum	Homo sapiens	1.6 nM
Agonist activity at dog beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay	Canis lupus familiaris	11.0 nM

Cross References

Resources	Reference
ChEBI	142418
ChEMBL	CHEMBL2107826
DrugBank	DB14895
DrugCentral	5311
FDA SRS	M5TSE03W5U
Guide to Pharmacology	10100
PubChem	44472635
SureChEMBL	SCHEMBL11985457
ZINC	ZINC000084757336

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).