Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Water SCHEMBL2564078 | 1.00 | — | — | |
| Water SCHEMBL7951968 | 1.00 | — | — | |
| Water SCHEMBL1133115 | 1.00 | — | — | |
| SCHEMBL202014 | 0.99 | — | — | |
| SCHEMBL457832 | 0.99 | — | — | |
| SCHEMBL8761819 | 0.99 | — | — | |
| SCHEMBL202012 | 0.99 | — | — | |
| SCHEMBL202015 | 0.99 | — | — | |
| SCHEMBL202013 | 0.99 | — | — | |
| SCHEMBL13992171 | 0.91 | — | — |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 12 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2552892-A1 | EFFICIENT SYNTHESIS FOR THE PREPARATION OF MONTELUKAST AND NOVEL CRYSTALLINE FORM OF INTERMEDIATES THEREIN | KRKA, D.D., Novo Mesto (SI) | 2013-02-06 | — | — | EP | disclosed |
| EP-2178841-B1 | PROCESS AND INTERMEDIATE FOR THE PRODUCTION OF A TERTIARY ALCOHOL AS AN INTERMEDIATE IN THE SYNTHESIS OF MONTELUKAST | LONZA AG (CH) | 2011-11-02 | — | — | EP | disclosed |
| WO-2011121091-A1 | EFFICIENT SYNTHESIS FOR THE PREPARATION OF MONTELUKAST AND NOVEL CRYSTALLINE FORM OF INTERMEDIATES THEREIN | KRKA, D.D., NOVO MESTO (SI) | 2011-10-06 | — | — | WO | disclosed |
| EP-2287154-A1 | Efficient synthesis for the preparation of montelukast | KRKA, D.D., Novo Mesto (SI) | 2011-02-23 | — | — | EP | disclosed |
| US-20100217004-A1 | PROCESS FOR THE PRODUCTION OF TERTIARY ALCOHOLS | LONZA, LTD. (CH) | 2010-08-26 | — | — | US | disclosed |
| US-20100190987-A1 | PROCESS AND INTERMEDIATE FOR THE PRODUCTION OF A TERTIARY ALCOHOL AS AN INTERMEDIATE IN THE SYNTHESIS OF MONTELUKAST | MCGARRITY JOHN | 2010-07-29 | — | — | US | disclosed |
| EP-2178841-A2 | PROCESS AND INTERMEDIATE FOR THE PRODUCTION OF A TERTIARY ALCOHOL AS AN INTERMEDIATE IN THE SYNTHESIS OF MONTELUKAST | LONZA LTD. (CH) | 2010-04-28 | — | — | EP | disclosed |
| EP-2178812-A1 | PROCESS FOR THE PRODUCTION OF TERTIARY ALCOHOLS | LONZA LTD. (CH) | 2010-04-28 | — | — | EP | disclosed |
| WO-2009010231-A1 | PROCESS FOR THE PRODUCTION OF TERTIARY ALCOHOLS | LONZA LTD (CH) | 2009-01-22 | — | — | WO | disclosed |
| WO-2009010230-A2 | PROCESS AND INTERMEDIATE FOR THE PRODUCTION OF A TERTIARY ALCOHOL AS AN INTERMEDIATE IN THE SYNTHESIS OF MONTELUKAST | LONZA LTD (CH) | 2009-01-22 | — | — | WO | disclosed |
| EP-2014633-A1 | Process for the production of tertiary alcohols | LONZA AG (CH) | 2009-01-14 | — | — | EP | disclosed |
| EP-2014650-A1 | Process and intermediate for the production of an intermediate in the production of montelukast | LONZA AG (CH) | 2009-01-14 | — | — | EP | disclosed |