EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:137113 - JQ1

Default Structure
ChEBI IDCHEBI:137113
ChEBI NameJQ1
Stars
DefinitionA member of the class of thienotriazolodiazepines that is the tert-butyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. An inhibitor of bromodomain-containing protein 4 that exhibits anti-cancer and cardioprotective properties.
Secondary ChEBI IDCHEBI:95080
Last Modified8 July 2022
SubmitterSteve
DownloadsMolfile
FormulaC23H25ClN4O2S
Net Charge0
Average Mass456.999
Monoisotopic Mass456.13867
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
InChIKeyDNVXATUJJDPFDM-KRWDZBQOSA-N
Wikipedia
Roles Classification
Biological Roles:
ferroptosis inducer  Any substance that induces or promotes ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms.
bromodomain-containing protein 4 inhibitor  Any inhibitor of bromodomain-containing protein 4 (BRD4).
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Applications:
angiogenesis inhibitor  An agent and endogenous substances that antagonize or inhibit the development of new blood vessels.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
ChEBI Ontology
Outgoing Relation(s)
JQ1 (CHEBI:137113) has role angiogenesis inhibitor (CHEBI:48422)
JQ1 (CHEBI:137113) has role anti-inflammatory agent (CHEBI:67079)
JQ1 (CHEBI:137113) has role antineoplastic agent (CHEBI:35610)
JQ1 (CHEBI:137113) has role apoptosis inducer (CHEBI:68495)
JQ1 (CHEBI:137113) has role bromodomain-containing protein 4 inhibitor (CHEBI:137114)
JQ1 (CHEBI:137113) has role cardioprotective agent (CHEBI:77307)
JQ1 (CHEBI:137113) has role ferroptosis inducer (CHEBI:173085)
JQ1 (CHEBI:137113) is a tert-butyl ester (CHEBI:140402)
JQ1 (CHEBI:137113) is a carboxylic ester (CHEBI:33308)
JQ1 (CHEBI:137113) is a organochlorine compound (CHEBI:36683)
JQ1 (CHEBI:137113) is a thienotriazolodiazepine (CHEBI:84232)
IUPAC Name 
tert-butyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
Synonyms  Source
(+)-JQ1ChEBI
JQ1 CompoundChemIDplus
(S)-JQ1ChemIDplus
(S)-(+)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetateChemIDplus
TEN-010ChEBI
UniProt Name  Source
JQ1UniProt
Manual XrefsDatabases
JQ1Wikipedia
JQ1PDBeChem
LSM-6332LINCS
Registry NumbersSources
Reaxys:21994154Reaxys
CAS:1268524-70-4ChemIDplus
Citations