ONO-8539


Synonyms	Ono-8539
Status
Molecule Category	UNKNOWN
UNII	94W010PZ1Z


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

Structure


InChI Key	ALLLQQUASFFEKP-UHFFFAOYSA-N
Smiles	Cc1cc(C(=O)O)ccc1COc1cc2c(cc1N(CC(C)C)S(=O)(=O)c1nccs1)CCC2
InChI	InChI=1S/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H28N2O5S2
Molecular Weight	500.64
AlogP	5.07
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	96.8
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	34.0

Bioactivity

Mechanism of Action	Action	Reference
Prostanoid EP1 receptor antagonist	ANTAGONIST	PubMed PubMed


Protein: Prostanoid EP1 receptor Description: Prostaglandin E2 receptor EP1 subtype Organism : Homo sapiens P34995 ENSG00000160951

Assay Description	Organism	Bioactivity	Reference
Inhibition Assay: The cells expressing mouse EP1 receptor were seeded at 104 cells/well in 96-well plates and cultured for 2 days with 10% Fetal Bovine Serum (FBS)/alpha Modified Eagle Medium (alphaMEM) in the incubator (37° C., 5% CO2). The cells were washed with phosphate buffer, and load buffer (10% FBS/Î±MEM containing Fura2/AM (5 uM), indomethacin (20 uM) and probenecid (2.5 mM)) was then added to each well and cells were left standing for 1 hour. Load buffer of each well was discarded and assay buffer (Hank's Balanced Salt Solution (HBSS) containing indomethacin (2.5 mM), probenecid (2.5 mM), HEPES-NaOH (10 mM) and 0.1% (w/v) Bovine Serum Albumin (BSA)) was added to each well and plates were left at room temperature in a dark room for 1 hour. Afterwards, compounds of the present invention (10 uL) or PGE2 (10 uL) prepared with assay buffer was added to each well and intracellular calcium concentrations were measured using a Fluorescence Drug Screening System.	Mus musculus	6.9 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3912251
DrugBank	DB15325
FDA SRS	94W010PZ1Z
PubChem	23106477
SureChEMBL	SCHEMBL214853

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).

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).