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.
Predicted protein targets (top 3)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | LMNA | P02545 | 1/20 | 0.38 |
| ▸ | TSHR | P16473 | 1/20 | 0.38 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.38 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
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 SCHEMBL1535861 | 1.00 | — | — | |
| Water SCHEMBL15608445 | 1.00 | LMNA (0.38) | LMNATSHRTDP1 | |
| Water SCHEMBL7313384 | 1.00 | LMNA (0.38) | LMNATSHRTDP1 | |
| Water SCHEMBL7953374 | 1.00 | — | — | |
| Water SCHEMBL896460 | 0.94 | — | — | |
| SCHEMBL25487 | 0.93 | — | — | |
| SCHEMBL3629581 | 0.93 | LMNA (0.43) | LMNATSHRTDP1 | |
| SCHEMBL633724 | 0.93 | LMNA (0.43) | LMNATSHRTDP1 | |
| Ammonia Solution, Strong SCHEMBL2406408 | 0.86 | LMNA (0.38) | LMNATSHRTDP1 | |
| SCHEMBL7266668 | 0.86 | — | — |
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 15 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1831179-B1 | METHOD FOR THE PRODUCTION OF ONIUM SALTS WITH TETRAFLUOROBORATE ANION HAVING A REDUCED HALIDE CONTENT | MERCK PATENT GMBH (DE) | 2010-11-03 | — | — | EP | claimed |
| JP-2008523118-A | — | — | 2008-07-03 | — | — | JP | claimed |
| EP-1831179-A1 | METHOD FOR THE PRODUCTION OF ONIUM SALTS WITH TETRAFLUOROBORATE ANION HAVING A REDUCED HALIDE CONTENT | Merck Patent GmbH (DE) | 2007-09-12 | — | — | EP | claimed |
| WO-2006063653-A1 | METHOD FOR THE PRODUCTION OF ONIUM SALTS WITH TETRAFLUOROBORATE ANION HAVING A REDUCED HALIDE CONTENT | MERCK PATENT GMBH (DE) | 2006-06-22 | — | — | WO | claimed |
| EP-2253638-A2 | Fluoralkylfluorophosphate salts | Merck Patent GmbH (DE) | 2010-11-24 | — | — | EP | disclosed |
| EP-1831179-B1 | METHOD FOR THE PRODUCTION OF ONIUM SALTS WITH TETRAFLUOROBORATE ANION HAVING A REDUCED HALIDE CONTENT | MERCK PATENT GMBH (DE) | 2010-11-03 | — | — | EP | disclosed |
| EP-1831179-B1 | METHOD FOR THE PRODUCTION OF ONIUM SALTS WITH TETRAFLUOROBORATE ANION HAVING A REDUCED HALIDE CONTENT | MERCK PATENT GMBH (DE) | 2010-11-03 | — | — | EP | disclosed |
| EP-1979361-A2 | OXONIUM AND SULFONIUM SALTS | Merck Patent GmbH (DE) | 2008-10-15 | — | — | EP | disclosed |
| EP-1831179-A1 | METHOD FOR THE PRODUCTION OF ONIUM SALTS WITH TETRAFLUOROBORATE ANION HAVING A REDUCED HALIDE CONTENT | Merck Patent GmbH (DE) | 2007-09-12 | — | — | EP | disclosed |
| EP-1831179-A1 | METHOD FOR THE PRODUCTION OF ONIUM SALTS WITH TETRAFLUOROBORATE ANION HAVING A REDUCED HALIDE CONTENT | Merck Patent GmbH (DE) | 2007-09-12 | — | — | EP | disclosed |
| WO-2007087949-A2 | OXONIUM AND SULFONIUM SALTS | MERCK PATENT GMBH (DE) | 2007-08-09 | — | — | WO | disclosed |
| WO-2006063653-A1 | METHOD FOR THE PRODUCTION OF ONIUM SALTS WITH TETRAFLUOROBORATE ANION HAVING A REDUCED HALIDE CONTENT | MERCK PATENT GMBH (DE) | 2006-06-22 | — | — | WO | disclosed |
| WO-2006063653-A1 | METHOD FOR THE PRODUCTION OF ONIUM SALTS WITH TETRAFLUOROBORATE ANION HAVING A REDUCED HALIDE CONTENT | MERCK PATENT GMBH (DE) | 2006-06-22 | — | — | WO | disclosed |
| EP-1076646-A1 | METHOD FOR STEREOCHEMICALLY CONTROLLED PRODUCTION OF ISOMERICALLY PURE HIGHLY SUBSTITUTED AZACYCLIC COMPOUNDS | Solvay Pharmaceuticals GmbH (DE) | 2001-02-21 | — | — | EP | disclosed |
| WO-1999058500-A1 | METHOD FOR STEREOCHEMICALLY CONTROLLED PRODUCTION OF ISOMERICALLY PURE HIGHLY SUBSTITUTED AZACYCLIC COMPOUNDS | SOLVAY PHARMACEUTICALS GMBH (DE) | 1999-11-18 | — | — | WO | disclosed |