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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.

Term:aprepitant
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Accession:CHEBI:499361 term browser browse the term
Definition:A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors.
Synonyms:exact_synonym: 5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
 related_synonym: 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one;   Formula=C23H21F7N4O3;   InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1;   InChIKey=ATALOFNDEOCMKK-OITMNORJSA-N;   SMILES=C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F;   aprepitantum
 xref: Beilstein:8096869;   CAS:170729-80-3;   DrugBank:DB00673;   Drug_Central:230;   HMDB:HMDB0014811;   KEGG:D02968;   LINCS:LSM-5637
 xref_mesh: MESH:C114556
 xref: PMID:21415280;   PMID:22141732;   PMID:22187110;   PMID:22260216;   PMID:22995650;   PMID:23062719;   PMID:23191934;   PMID:23370141;   PMID:23560185;   Reaxys:8096869;   Wikipedia:Aprepitant


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aprepitant term browser
Symbol Object Name Qualifiers Evidence Notes Source PubMed Reference(s) RGD Reference(s) Position
G Bad BCL2-associated agonist of cell death multiple interactions
increases expression
ISO Arsenic Trioxide promotes the reaction [Aprepitant results in increased expression of BAD mRNA] CTD PMID:30145367 NCBI chr 1:222,198,516...222,207,459
Ensembl chr 1:222,198,534...222,207,453
JBrowse link
G Bax BCL2 associated X, apoptosis regulator multiple interactions
increases expression
ISO Arsenic Trioxide promotes the reaction [Aprepitant results in increased expression of BAX mRNA] CTD PMID:30145367 NCBI chr 1:101,451,801...101,457,207
Ensembl chr 1:101,451,802...101,457,207
JBrowse link
G Bcl2 BCL2, apoptosis regulator multiple interactions ISO [Arsenic Trioxide co-treated with Aprepitant] results in decreased expression of BCL2 mRNA CTD PMID:30145367 NCBI chr13:26,605,426...26,769,374
Ensembl chr13:26,605,426...26,769,374
JBrowse link
G Bid BH3 interacting domain death agonist multiple interactions ISO [Arsenic Trioxide co-treated with Aprepitant] results in increased expression of BID mRNA CTD PMID:30145367 NCBI chr 4:153,439,812...153,465,247
Ensembl chr 4:153,442,218...153,465,203
JBrowse link
G Birc2 baculoviral IAP repeat-containing 2 decreases expression
multiple interactions
ISO Aprepitant results in decreased expression of BIRC2 mRNA
Arsenic Trioxide promotes the reaction [Aprepitant results in decreased expression of BIRC2 mRNA]
CTD PMID:30145367 NCBI chr 8:6,014,014...6,036,668
Ensembl chr 8:6,013,207...6,034,142
JBrowse link
G Birc3 baculoviral IAP repeat-containing 3 multiple interactions
decreases expression
ISO Arsenic Trioxide promotes the reaction [Aprepitant results in decreased expression of BIRC3 mRNA] CTD PMID:30145367 NCBI chr 8:6,048,590...6,076,828
Ensembl chr 8:6,048,969...6,076,598
JBrowse link
G Birc5 baculoviral IAP repeat-containing 5 multiple interactions ISO [Arsenic Trioxide co-treated with Aprepitant] results in decreased expression of BIRC5 mRNA CTD PMID:30145367 NCBI chr10:106,856,097...106,864,419
Ensembl chr10:106,856,097...106,864,413
JBrowse link
G Casp3 caspase 3 increases activity
multiple interactions
ISO Aprepitant results in increased activity of CASP3 protein
Aprepitant promotes the reaction [Arsenic Trioxide results in increased activity of CASP3 protein]; Arsenic Trioxide promotes the reaction [Aprepitant results in increased activity of CASP3 protein]
CTD PMID:30145367 NCBI chr16:48,845,011...48,863,249
Ensembl chr16:48,845,012...48,863,204
JBrowse link
G Cdkn1a cyclin-dependent kinase inhibitor 1A multiple interactions ISO [Arsenic Trioxide co-treated with Aprepitant] results in increased expression of CDKN1A mRNA CTD PMID:30145367 NCBI chr20:6,348,422...6,358,864
Ensembl chr20:6,351,458...6,358,864
JBrowse link
G Mcl1 MCL1 apoptosis regulator, BCL2 family member multiple interactions ISO [Arsenic Trioxide co-treated with Aprepitant] results in decreased expression of MCL1 mRNA CTD PMID:30145367 NCBI chr 2:197,786,212...197,788,992 JBrowse link
G Mmp12 matrix metallopeptidase 12 multiple interactions ISO aprepitant inhibits the reaction [TAC1 protein results in increased expression of MMP12 mRNA] CTD PMID:18441096 NCBI chr 8:5,594,717...5,616,494
Ensembl chr 8:5,606,592...5,616,493
JBrowse link
G Myc MYC proto-oncogene, bHLH transcription factor multiple interactions ISO [Arsenic Trioxide co-treated with Aprepitant] results in decreased expression of MYC mRNA CTD PMID:30145367 NCBI chr 7:102,586,313...102,591,240
Ensembl chr 7:102,586,313...102,591,240
JBrowse link
G Nfkbia NFKB inhibitor alpha decreases phosphorylation
multiple interactions
ISO Aprepitant results in decreased phosphorylation of NFKBIA protein
Arsenic Trioxide promotes the reaction [Aprepitant results in decreased phosphorylation of NFKBIA protein]
CTD PMID:30145367 NCBI chr 6:76,267,227...76,270,457
Ensembl chr 6:76,267,228...76,270,457
JBrowse link
G Pgr progesterone receptor multiple interactions ISO aprepitant binds to and results in decreased activity of PGR protein CTD PMID:25752796 NCBI chr 8:7,128,656...7,187,796
Ensembl chr 8:7,128,656...7,187,796
JBrowse link
G Tac1 tachykinin, precursor 1 multiple interactions ISO aprepitant inhibits the reaction [TAC1 protein results in increased expression of MMP12 mRNA]; aprepitant inhibits the reaction [TAC1 protein results in increased expression of TACR1 mRNA] CTD PMID:18441096 NCBI chr 4:33,638,853...33,646,819
Ensembl chr 4:33,638,709...33,646,819
JBrowse link
G Tacr1 tachykinin receptor 1 multiple interactions ISO aprepitant binds to and results in decreased activity of TACR1 protein
aprepitant inhibits the reaction [TAC1 protein results in increased expression of TACR1 mRNA]
CTD PMID:18441096, PMID:20623144, PMID:20718754 NCBI chr 4:113,247,236...113,416,139
Ensembl chr 4:113,247,795...113,414,504
JBrowse link
G Thra thyroid hormone receptor alpha multiple interactions ISO aprepitant binds to and results in decreased activity of THRA protein CTD PMID:25752796 NCBI chr10:86,657,285...86,684,935
Ensembl chr10:86,657,285...86,684,933
JBrowse link
G Tp73 tumor protein p73 multiple interactions ISO [Arsenic Trioxide co-treated with Aprepitant] results in increased expression of TP73 mRNA CTD PMID:30145367 NCBI chr 5:171,355,876...171,415,354
Ensembl chr 5:171,355,876...171,415,354
JBrowse link
G Xiap X-linked inhibitor of apoptosis multiple interactions ISO [Arsenic Trioxide co-treated with Aprepitant] results in decreased expression of XIAP mRNA CTD PMID:30145367 NCBI chr  X:128,409,425...128,455,786
Ensembl chr  X:128,409,472...128,453,000
JBrowse link

Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19787
    role 19734
      application 19393
        pharmaceutical 19275
          drug 19275
            peripheral nervous system drug 1270
              aprepitant 19
Path 2
Term Annotations click to browse term
  CHEBI ontology 19787
    subatomic particle 19784
      composite particle 19784
        hadron 19784
          baryon 19784
            nucleon 19784
              atomic nucleus 19784
                atom 19784
                  main group element atom 19672
                    main group molecular entity 19672
                      s-block molecular entity 19430
                        hydrogen molecular entity 19420
                          hydrides 18686
                            organic hydride 18249
                              organic fundamental parent 18249
                                hydrocarbon 17969
                                  halohydrocarbon 13937
                                    haloalkane 11657
                                      fluoroalkane 7110
                                        fluoromethanes 6330
                                          tetrafluoromethane 6330
                                            trifluoromethyl group 6330
                                              (trifluoromethyl)benzenes 6330
                                                aprepitant 19
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