PEMAFIBRATE

/static/temp/default.svg

Search structure


Synonyms	(R)-K-13675 K-13675, (r)- Pemafibrate
Status
Molecule Category	UNKNOWN
UNII	17VGG92R23
EPA CompTox	DTXSID00233891


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

Structure


InChI Key	ZHKNLJLMDFQVHJ-RUZDIDTESA-N
Smiles	CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChI	InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H30N2O6
Molecular Weight	490.56
AlogP	5.55
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	94.26
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	36.0

Bioactivity

Mechanism of Action	Action	Reference
Peroxisome proliferator-activated receptor alpha agonist	AGONIST	Other


Protein: Peroxisome proliferator-activated receptor alpha Description: Peroxisome proliferator-activated receptor alpha Organism : Homo sapiens Q07869 ENSG00000186951

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	1-1	-	-	-	-
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	1580-10000	-	-	-	-
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3	1100-1700	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay	Homo sapiens	1.0 nM
Agonist activity at GAL4-tagged PPARalpha ligand-binding domain (unknown origin) expressed in HEK293T cells incubated for 16 to 19 hrs by beta-lactamase reporter gene assay	Homo sapiens	1.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL247951
DrugBank	DB15212
DrugCentral	5248
FDA SRS	17VGG92R23
PDB	P7F
PubChem	11526038
SureChEMBL	SCHEMBL2766188

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).