CHEBI:228258 - LLY-507

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ChEBI Name LLY-507
ChEBI ID CHEBI:228258
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Jonathan Muyskens
Supplier Information
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Formula C36H42N6O
Net Charge 0
Average Mass 574.773
Monoisotopic Mass 574.34201
InChI InChI=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)
InChIKey PNYRDVBFYVDJJI-UHFFFAOYSA-N
SMILES CC1=CN(CCN2CCN(CC2)C2=CC=CC=C2C2=CC(=CC(=C2)C#N)C(=O)NCCCN2CCCC2)C2=CC=CC=C12
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): 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).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
LLY 507 ChEBI
LLY507 ChEBI
Registry Number Type Source
1793053-37-8 CAS Registry Number SUBMITTER
Citations Waiting for Citations Types Sources
25825497 PubMed citation Europe PMC
30955858 PubMed citation Europe PMC
31730617 PubMed citation Europe PMC
33011288 PubMed citation Europe PMC
33407870 PubMed citation Europe PMC
34510321 PubMed citation Europe PMC
36270984 PubMed citation Europe PMC
37513898 PubMed citation Europe PMC
37524453 PubMed citation Europe PMC
Last Modified
01 December 2023