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 SCHEMBL10747940 | 1.00 | — | — | |
| Water SCHEMBL1954367 | 1.00 | — | — | |
| Water SCHEMBL8618181 | 1.00 | — | — | |
| Water SCHEMBL3091704 | 1.00 | — | — | |
| Water SCHEMBL22806512 | 1.00 | — | — | |
| Water SCHEMBL27815122 | 1.00 | — | — | |
| Water SCHEMBL27827690 | 1.00 | — | — | |
| Water SCHEMBL28768410 | 1.00 | — | — | |
| Water SCHEMBL23567361 | 0.82 | — | — | |
| Water SCHEMBL3382555 | 0.82 | — | — |
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 84 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-108341965-A | A kind of crosslinking dynamic aggregation object and its application | 翁秋梅 | 2018-07-31 | — | — | CN | claimed |
| CN-108341955-A | A kind of dynamic aggregation object or composition and its application with hydridization bonding structure | 翁秋梅 | 2018-07-31 | — | — | CN | claimed |
| CN-108341959-A | A kind of dynamic aggregation object and its application | 翁秋梅 | 2018-07-31 | — | — | CN | claimed |
| CN-108341968-A | A kind of dynamic aggregation object and its application | 翁秋梅 | 2018-07-31 | — | — | CN | claimed |
| EP-2331545-B1 | IMPROVED PROCESS FOR PREPARATION OF (2R)-4-OXO-4-[3- (TRIFLUOROMETHYL)-5,6-DIHYDRO [1,2,4]-TRIAZOLO[4,3-A]PYRAZIN- 7(8H)-YL]-L-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE&NEW IMPURITIES IN PREPARATION THEREOF | CADILA HEALTHCARE LTD (IN) | 2013-10-02 | — | — | EP | claimed |
| US-8476437-B2 | Process for preparation of (2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro [1,2,4]-triazolo[4,3-a]pyrazin-7(8H)-yl]-l-(2,4,5-trifluorophenyl)butan-2-amine and new impurities in preparation thereof | CADILA HEALTHCARE LIMITED (IN) | 2013-07-02 | — | — | US | claimed |
| US-20110213149-A1 | PROCESS FOR PREPARATION OF (2R)-4-OXO-4-[3- (TRIFLUOROMETHYL)-5,6-DIHYDRO [1,2,4]-TRIAZOLO[4,3-A]PYRAZIN- 7(8H)-YL]-L-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE & NEW IMPURITIES IN PREPARATION THEREOF | CADILA HEALTHCARE LIMITED (IN) | 2011-09-01 | — | — | US | claimed |
| CN-101479280-B | Borane ether complexes | BASF AG | 2011-07-13 | — | — | CN | claimed |
| EP-2331545-A2 | IMPROVED PROCESS FOR PREPARATION OF (2R)-4-OXO-4-[3- (TRIFLUOROMETHYL)-5,6-DIHYDRO [1,2,4]-TRIAZOLO[4,3-A]PYRAZIN- 7(8H)-YL]-L-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE&NEW IMPURITIES IN PREPARATION THEREOF | Cadila Healthcare Limited (IN) | 2011-06-15 | — | — | EP | claimed |
| EP-2035437-B1 | BORANE ETHER COMPLEXES | BASF SE (DE) | 2010-08-18 | — | — | EP | claimed |
| WO-2010032264-A2 | IMPROVED PROCESS FOR PREPARATION OF (2R)-4-OXO-4-[3- (TRIFLUOROMETHYL)-5,6-DIHYDRO [1,2,4]-TRIAZOLO[4,3-A]PYRAZIN- 7(8H)-YL]-L-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE & NEW IMPURITIES IN PREPARATION THEREOF | CADILA HEALTHCARE LIMITED (IN) | 2010-03-25 | — | — | WO | claimed |
| US-20090278085-A1 | BORANE ETHER COMPLEXES | BASF SE (DE) | 2009-11-12 | — | — | US | claimed |
| CN-101479280-A | Borane ether complexes | BASF AG (DE) | 2009-07-08 | — | — | CN | claimed |
| EP-2035437-A1 | BORANE ETHER COMPLEXES | BASF SE (DE) | 2009-03-18 | — | — | EP | claimed |
| WO-2008000678-A1 | BORANE ETHER COMPLEXES | BASF AKTIENGESELLSCHAFT (DE) | 2008-01-03 | — | — | WO | claimed |
| EP-0680484-B1 | OPTICALLY ACTIVE BETA-AMINOALKOXYBORANE COMPLEXES | NISSAN CHEMICAL IND LTD (JP) | 1998-08-19 | — | — | EP | claimed |
| US-10745673-B2 | Heme protein catalysts for carbon-boron bond formation in vitro and in vivo | CALIFORNIA INSTITUTE OF TECHNOLOGY (US) | 2020-08-18 | — | — | US | disclosed |
| CN-111233887-A | Synthesis process of dorzolamide hydrochloride intermediate | 武汉武药科技有限公司 | 2020-06-05 | — | — | CN | disclosed |
| US-5491253-A | Process for the preparation of a substituted 2,5-diamino-3-hydroxyhexane | ABBOTT LABORATORIES (US) | 1996-02-13 | — | — | US | disclosed |
| WO-1995011224-A1 | PROCESS FOR THE PREPARATION OF A SUBSTITUTED 2,5-DIAMINO-3-HYDROXYHEXANE | ABBOTT LABORATORIES (US) | 1995-04-27 | — | — | WO | disclosed |