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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 1:204,133,502...204,142,829
Ensembl chr 1:204,131,501...204,142,823 		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 1:95,940,001...95,945,407
Ensembl chr 1:95,938,808...95,945,368 		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 chr13:22,689,783...22,853,920 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 4:154,113,198...154,136,353
Ensembl chr 4:154,113,198...154,134,720 		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 8:4,968,856...4,989,325
Ensembl chr 8:4,968,842...4,988,732 		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 8:5,000,844...5,028,470
Ensembl chr 8:5,000,845...5,015,802 		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 chr10:103,072,530...103,081,382
Ensembl chr10:103,073,408...103,081,380 		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 chr16:45,662,910...45,681,171
Ensembl chr16:45,662,910...45,684,648 		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 chr20:7,149,177...7,159,727
Ensembl chr20:7,149,217...7,159,585 		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 2:183,219,137...183,235,676
Ensembl chr 2:183,219,220...183,222,303 		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 8:4,581,785...4,591,687
Ensembl chr 8:4,581,785...4,599,611 		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 7:93,593,705...93,598,633
Ensembl chr 7:93,593,705...93,598,630 		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 6:72,858,713...72,861,941
Ensembl chr 6:72,858,712...72,861,941 		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 8:6,073,216...6,131,552
Ensembl chr 8:6,072,673...6,131,344 		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 4:35,679,183...35,687,180
Ensembl chr 4:35,679,704...35,687,178 		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 4:114,920,844...115,089,733
Ensembl chr 4:114,920,844...115,089,733 		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 chr10:83,701,885...83,729,408
Ensembl chr10:83,700,755...83,729,936 		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 5:164,621,377...164,703,958
Ensembl chr 5:164,621,377...164,681,128 		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:120,890,537...120,938,413
Ensembl chr  X:120,897,907...120,934,700 		JBrowse link
Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19800
    role 19751
      application 19498
        pharmaceutical 19356
          drug 19356
            peripheral nervous system drug 1301
              aprepitant 19
Path 2
Term Annotations click to browse term
  CHEBI ontology 19800
    subatomic particle 19799
      composite particle 19799
        hadron 19799
          baryon 19799
            nucleon 19799
              atomic nucleus 19799
                atom 19799
                  main group element atom 19698
                    main group molecular entity 19698
                      s-block molecular entity 19479
                        hydrogen molecular entity 19471
                          hydrides 18834
                            organic hydride 18348
                              organic fundamental parent 18348
                                hydrocarbon 18059
                                  halohydrocarbon 14131
                                    haloalkane 11805
                                      fluoroalkane 7405
                                        fluoromethanes 6619
                                          tetrafluoromethane 6619
                                            trifluoromethyl group 6619
                                              (trifluoromethyl)benzenes 6619
                                                aprepitant 19
paths to the root