EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:228258 - LLY-507

ChEBI IDCHEBI:228258
ChEBI NameLLY-507
Stars
DefinitionA secondary carboxamide resulting from the formal condensation of the carboxy group of 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}[biphenyl]-3-carboxylic acid with the amino group of 3-(pyrrolidin-1-yl)propan-1-amine. It is a potent and selective inhibitor of SMYD2 and inhibits the ability of SMYD2 to methylate p53. It serves as a valuable chemical probe to aid in the dissection of SMYD2 function in cancer and other biological processes.
Last Modified1 December 2023
Submitterjonmuyskens
DownloadsMolfile
FormulaC36H42N6O
Net Charge0
Average Mass574.773
Monoisotopic Mass574.34201
SMILESCc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12
InChIInChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
InChIKeyPNYRDVBFYVDJJI-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.1.1.354 ([histone H3]-lysine(4) N-trimethyltransferase) inhibitor  An EC 2.1.1.* (methyltransferases) inhibitor that interferes with the action of [histone H3]-lysine4 N-trimethyltransferase (EC 2.1.1.354).
ChEBI Ontology
Outgoing Relation(s)
LLY-507 (CHEBI:228258) has role EC 2.1.1.354 ([histone H3]-lysine4 N-trimethyltransferase) inhibitor (CHEBI:228263)
LLY-507 (CHEBI:228258) is a N-alkylpiperazine (CHEBI:46845)
LLY-507 (CHEBI:228258) is a N-alkylpyrrolidine (CHEBI:46775)
LLY-507 (CHEBI:228258) is a N-arylpiperazine (CHEBI:46848)
LLY-507 (CHEBI:228258) is a benzamides (CHEBI:22702)
LLY-507 (CHEBI:228258) is a methylindole (CHEBI:38460)
LLY-507 (CHEBI:228258) is a nitrile (CHEBI:18379)
LLY-507 (CHEBI:228258) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl][biphenyl]-3-carboxamide
Synonyms  Source
LLY507ChEBI
LLY 507ChEBI
Registry NumbersSources
CAS:1793053-37-8SUBMITTER
Citations