SELADELPAR

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Search structure


Synonyms	MBX-8025 Mbx-8025 RWJ-800025 Seladelpar
Status
Molecule Category	UNKNOWN
UNII	7C00L34NB9


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

Structure


InChI Key	JWHYSEDOYMYMNM-QGZVFWFLSA-N
Smiles	CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChI	InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H23F3O5S
Molecular Weight	444.47
AlogP	5.05
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	64.99
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	30.0

Bioactivity

Mechanism of Action	Action	Reference
Peroxisome proliferator-activated receptor delta agonist	AGONIST	PubMed Wikipedia Other


Protein: Peroxisome proliferator-activated receptor delta Description: Peroxisome proliferator-activated receptor delta Organism : Homo sapiens Q03181 ENSG00000112033

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 1	1500	-	-	-	-
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 2	2-2	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at human PPARdelta receptor by cell based transactivation assay	Homo sapiens	1.9 nM
Agonist activity at PPARdelta (unknown origin)	Homo sapiens	2.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	1.07 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.19 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.19 %

Cross References

Resources	Reference
ChEMBL	CHEMBL230158
DrugBank	DB12390
FDA SRS	7C00L34NB9
Guide to Pharmacology	11137
PubChem	11236126
SureChEMBL	SCHEMBL392331
ZINC	ZINC000028704627

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).