LY-518674

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Search structure


Synonyms	KB-68984 LY-674 LY518674 Ly-518674
Status
Molecule Category	UNKNOWN
UNII	U8I57RC739


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

Structure


InChI Key	PNHFDVSKDSLUFH-UHFFFAOYSA-N
Smiles	Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nc2O)cc1
InChI	InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H27N3O4
Molecular Weight	409.49
AlogP	3.76
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	97.47
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	30.0

Bioactivity

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


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	42-42	24-24	-	-	-
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	-	3800-3802	-	-	-
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	-	6500-6501	-	-	-

Assay Description	Organism	Bioactivity	Reference
Cotransfection activity against human Peroxisome proliferator activated receptor alpha	Homo sapiens	42.0 nM
Inhibitory activity against human Peroxisome proliferator activated receptor alpha	Homo sapiens	24.0 nM
Agonist activity at PPARalpha	None	23.99 nM
Agonist activity at human PPAR-alpha	Homo sapiens	42.0 nM
Agonist activity at human PPARalpha	Homo sapiens	42.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL424133
DrugBank	DB12988
FDA SRS	U8I57RC739
Guide to Pharmacology	2658
PubChem	135449333
SureChEMBL	SCHEMBL2669568
ZINC	ZINC000000595076

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).