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 | |
|---|---|---|---|---|
| ▸ | ALOX5 known ✓ | P09917 | 1/20 | 0.30 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.32 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.31 |
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 | |
|---|---|---|---|---|
| SCHEMBL574954 | 0.98 | — | — | |
| SCHEMBL7295420 | 0.83 | ALDH1A1 (0.30) | ALDH1A1 | |
| SCHEMBL28843991 | 0.82 | ALDH1A1 (0.34) | ALDH1A1CYP2A6 | |
| Alcohol SCHEMBL791739 | 0.82 | ALDH1A1 (0.33) | ALDH1A1ALOX5 | |
| Water SCHEMBL4228027 | 0.81 | KDM4E (0.32) | ALDH1A1 | |
| Water SCHEMBL4304540 | 0.81 | ALDH1A1 (0.35) | ALDH1A1 | |
| SCHEMBL1760841 | 0.80 | CTRC (0.39) | ALDH1A1 | |
| SCHEMBL27669533 | 0.80 | — | — | |
| Methyl Alcohol SCHEMBL28206337 | 0.79 | ALDH1A1 (0.34) | ALDH1A1ALOX5 | |
| SCHEMBL527563 | 0.79 | — | — |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-102892864-B | Process for liquefying a cellulosic material | SHELL INT RESEARCH | 2015-01-07 | — | — | CN | disclosed |
| EP-2569396-A1 | PROCESS FOR LIQUEFYING A CELLULOSIC MATERIAL | Shell Internationale Research Maatschappij B.V. (NL) | 2013-03-20 | — | — | EP | disclosed |
| CN-102892864-A | Process for liquefying a cellulosic material | SHELL INT RESEARCH | 2013-01-23 | — | — | CN | disclosed |
| WO-2011141545-A1 | PROCESS FOR LIQUEFYING A CELLULOSIC MATERIAL | SHELL INTERNATIONALE RESEARCH MAATSCHAPPIJ B.V. (NL) | 2011-11-17 | — | — | WO | disclosed |
| WO-2009023174-A2 | ENZYMATIC OXIDATION OF HMF | ARCHER DANIELS MIDLAND COMPANY (US) | 2009-02-19 | — | — | WO | disclosed |